[ CAS No. 627-27-0 ] {[proInfo.proName]}

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Structure of 627-27-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 627-27-0 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 627-27-0 ]

SDS Specification

Alternatived Products of [ 627-27-0 ]

Product Details of [ 627-27-0 ]

CAS No. :	627-27-0	MDL No. :	MFCD00002959
Formula :	C₄H₈O	Boiling Point :	-
Linear Structure Formula :	HOC₂H₄CHCH₂	InChI Key :	ZSPTYLOMNJNZNG-UHFFFAOYSA-N
M.W :	72.11	Pubchem ID :	69389
Synonyms :		Chemical Name :	But-3-en-1-ol

Calculated chemistry of [ 627-27-0 ] Expand+

Physicochemical Properties

Num. heavy atoms :	5
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	22.03
TPSA :	20.23 ?2

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.47
Log Po/w (XLOGP3) :	0.65
Log Po/w (WLOGP) :	0.55
Log Po/w (MLOGP) :	0.6
Log Po/w (SILICOS-IT) :	0.43
Consensus Log Po/w :	0.74

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	3.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.56
Solubility :	19.7 mg/ml ; 0.273 mol/l
Class :	Very soluble
Log S (Ali) :	-0.65
Solubility :	16.1 mg/ml ; 0.224 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.42
Solubility :	27.4 mg/ml ; 0.379 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.51

Safety of [ 627-27-0 ]

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210-P233-P240-P241-P242-P243-P261-P264-P271-P280-P303+P361+P353-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P370+P378-P403+P233-P403+P235-P405-P501	UN#:	1987
Hazard Statements:	H225-H315-H319-H335	Packing Group:	Ⅱ
GHS Pictogram:

Application In Synthesis of [ 627-27-0 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Upstream synthesis route of [ 627-27-0 ]
Downstream synthetic route of [ 627-27-0 ]

[ 627-27-0 ] Synthesis Path-Upstream 1~2

1
[ 627-27-0 ]
[ 19311-37-6 ]
[ 87018-30-2 ]

Reference： [1] Russian Chemical Bulletin, 2012, vol. 61, # 2, p. 459 - 463[2] Izv. Akad. Nauk, Ser. Khim., 2012, # 2, p. 456 - 460,5

2
[ 627-27-0 ]
[ 19311-37-6 ]

Reference： [1] Russian Chemical Bulletin, 2012, vol. 61, # 2, p. 459 - 463[2] Izv. Akad. Nauk, Ser. Khim., 2012, # 2, p. 456 - 460,5
[3] Journal of Organic Chemistry, 1996, vol. 61, # 3, p. 962 - 968

[ 627-27-0 ] Synthesis Path-Downstream 1~2

1
[ 22929-52-8 ]
[ 75-75-2 ]
[ 627-27-0 ]
[ 503551-88-0 ]

Reference： [1]Heterocycles,2002,vol. 58,p. 659 - 666

2
[ 627-27-0 ]
[ 13726-16-4 ]
2-(4-chloro-3-methoxyphenyl)tetrahydro-2H-pyran-4-ol [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
70%		Step 1 : 2-(4-chloromethoxyphenyl) tetrahvdro-2H-pyran-4-ol TFA (48 mL) was added to a stirred solution of 4-chloro-3-methoxy benzaldehyde (6 g, 35.16 mmol) in DCE (120 mL) at 0°C and 3-buten-1 -ol (2.53 g, 35.16 mmol) was added dropwise to the RM at the same temperature and stirred it for 3 d at RT. The RM was diluted with H20 (100 mL) and the aq. layer was basify with 6 N NaOH (pH-10), the aq layer was extracted with DCM (2x100 mL).The combined organic layer was successively washed with H20 (100 mL), brine (100 mL), then dried (Na2S04), filtered and evaporated to give crude. LiOH (7.38 g, 35.16 mmol) was added to a stirred solution of the crude compound in MeOH (120 mL) at RT. The RM was stirred for 16 h at RT. The RM was evaporated to give the residue, the residue was diluted with H20 (150 mL) and extracted with EtOAc (3x100 mL), the combined organic layer was washed with brine (100 ml). ), then dried (Na2S0 ), filtered and evaporated the solvent under vacuo to give crude. Which was purified by CC (silica gel, 25-30percent EtOAc in PE) to give 2-(4-chloromethoxyphenyl) tetrahydro-2H-pyran-4-ol (6 g, 70percent) as a liquid.

Reference： [1]Patent: WO2015/158426,2015,A1 .Location in patent: Page/Page column 45

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Isomers

Technical Information

? Acyl Group Substitution ? Alkyl Halide Occurrence ? Appel Reaction ? Blaise Reaction ? Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions ? Catalytic Hydrogenation ? Chan-Lam Coupling Reaction ? Chugaev Reaction ? Complex Metal Hydride Reductions ? Corey-Kim Oxidation ? Dess-Martin Oxidation ? Heat of Combustion ? Hydride Reductions ? Jones Oxidation ? Lawesson's Reagent ? Martin's Sulfurane Dehydrating Reagent ? Mitsunobu Reaction ? Moffatt Oxidation ? Nucleophilicity of Organophosphorus Compounds ? Organophosphorus Compounds as Reducing Agents ? Oxidation of Alcohols by DMSO ? Oxidation States of Organophosphorus Compounds ? Preparation of Alcohols ? Preparation of Aldehydes and Ketones ? Preparation of Amines ? Reactions of Alcohols ? Reactions of Amines ? Reactions of Phosphorus and Sulfur Ylides ? Reactions with Organometallic Reagents ? Ritter Reaction ? Sharpless Olefin Synthesis ? Specialized Acylation Reagents-Carbodiimides and Related Reagents ? Specialized Acylation Reagents-Ketenes ? Swern Oxidation ? Thorpe-Ziegler Reaction

Historical Records

Related Functional Groups of
[ 627-27-0 ]

Alkenyls

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5-Hexen-1-ol

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10-Undecen-1-ol

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4-Hexen-1-ol

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Alcohols

[ 821-09-0 ]

Pent-4-en-1-ol

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[ 821-41-0 ]

5-Hexen-1-ol

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10-Undecen-1-ol

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[ 6126-50-7 ]

4-Hexen-1-ol

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3,3-Dimethylbutan-1-ol

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Code	Phrase
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P281	Use personal protective equipment as required.
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P285	In case of inadequate ventilation wear respiratory protection.
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P235 + P410	Keep cool. Protect from sunlight.
Response
Code	Phrase
P301	IF SWALLOWED:
P304	IF INHALED:
P305	IF IN EYES:
P306	IF ON CLOTHING:
P307	IF exposed:
P308	IF exposed or concerned:
P309	IF exposed or if you feel unwell:
P310	Immediately call a POISON CENTER or doctor/physician.
P311	Call a POISON CENTER or doctor/physician.
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P313	Get medical advice/attention.
P314	Get medical advice/attention if you feel unwell.
P315	Get immediate medical advice/attention.
P320
P302 + P352	IF ON SKIN: wash with plenty of soap and water.
P321
P322
P330	Rinse mouth.
P331	Do NOT induce vomiting.
P332	IF SKIN irritation occurs:
P333	If skin irritation or rash occurs:
P334	Immerse in cool water/wrap n wet bandages.
P335	Brush off loose particles from skin.
P336	Thaw frosted parts with lukewarm water. Do not rub affected area.
P337	If eye irritation persists:
P338	Remove contact lenses, if present and easy to do. Continue rinsing.
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P341	If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P342	If experiencing respiratory symptoms:
P350	Gently wash with plenty of soap and water.
P351	Rinse cautiously with water for several minutes.
P352	Wash with plenty of soap and water.
P353	Rinse skin with water/shower.
P360	Rinse immediately contaminated clothing and skin with plenty of water before removing clothes.
P361	Remove/Take off immediately all contaminated clothing.
P362	Take off contaminated clothing and wash before reuse.
P363	Wash contaminated clothing before reuse.
P370	In case of fire:
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P372	Explosion risk in case of fire.
P373	DO NOT fight fire when fire reaches explosives.
P374	Fight fire with normal precautions from a reasonable distance.
P376	Stop leak if safe to do so. Oxidising gases (section 2.4) 1
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P378
P380	Evacuate area.
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P390	Absorb spillage to prevent material damage.
P391	Collect spillage. Hazardous to the aquatic environment
P301 + P310	IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician.
P301 + P312	IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell.
P301 + P330 + P331	IF SWALLOWED: Rinse mouth. Do NOT induce vomiting.
P302 + P334	IF ON SKIN: Immerse in cool water/wrap in wet bandages.
P302 + P350	IF ON SKIN: Gently wash with plenty of soap and water.
P303 + P361 + P353	IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower.
P304 + P312	IF INHALED: Call a POISON CENTER or doctor/physician if you feel unwell.
P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
P304 + P341	IF INHALED: If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P305 + P351 + P338	IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
P306 + P360	IF ON CLOTHING: Rinse Immediately contaminated CLOTHING and SKIN with plenty of water before removing clothes.
P307 + P311	IF exposed: call a POISON CENTER or doctor/physician.
P308 + P313	IF exposed or concerned: Get medical advice/attention.
P309 + P311	IF exposed or if you feel unwell: call a POISON CENTER or doctor/physician.
P332 + P313	IF SKIN irritation occurs: Get medical advice/attention.
P333 + P313	IF SKIN irritation or rash occurs: Get medical advice/attention.
P335 + P334	Brush off loose particles from skin. Immerse in cool water/wrap in wet bandages.
P337 + P313	IF eye irritation persists: Get medical advice/attention.
P342 + P311	IF experiencing respiratory symptoms: call a POISON CENTER or doctor/physician.
P370 + P376	In case of fire: Stop leak if safe to Do so.
P370 + P378	In case of fire:
P370 + P380	In case of fire: Evacuate area.
P370 + P380 + P375	In case of fire: Evacuate area. Fight fire remotely due to the risk of explosion.
P371 + P380 + P375	In case of major fire and large quantities: Evacuate area. Fight fire remotely due to the risk of explosion.
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P401
P402	Store in a dry place.
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P413
P420	Store away from other materials.
P422
P402 + P404	Store in a dry place. Store in a closed container.
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P403 + P235	Store in a well-ventilated place. Keep cool.
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P410 + P412	Protect from sunlight. Do not expose to temperatures exceeding 50 oC/122oF.
P411 + P235	Keep cool.
Disposal
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P501	Dispose of contents/container to ...
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Physical hazards
Code	Phrase
H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
H203	Explosive; fire, blast or projection hazard
H204	Fire or projection hazard
H205	May mass explode in fire
H220	Extremely flammable gas
H221	Flammable gas
H222	Extremely flammable aerosol
H223	Flammable aerosol
H224	Extremely flammable liquid and vapour
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H226	Flammable liquid and vapour
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H228	Flammable solid
H229	Pressurized container: may burst if heated
H230	May react explosively even in the absence of air
H231	May react explosively even in the absence of air at elevated pressure and/or temperature
H240	Heating may cause an explosion
H241	Heating may cause a fire or explosion
H242	Heating may cause a fire
H250	Catches fire spontaneously if exposed to air
H251	Self-heating; may catch fire
H252	Self-heating in large quantities; may catch fire
H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
H270	May cause or intensify fire; oxidizer
H271	May cause fire or explosion; strong oxidizer
H272	May intensify fire; oxidizer
H280	Contains gas under pressure; may explode if heated
H281	Contains refrigerated gas; may cause cryogenic burns or injury
H290	May be corrosive to metals
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Code	Phrase
H300	Fatal if swallowed
H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed
H304	May be fatal if swallowed and enters airways
H305	May be harmful if swallowed and enters airways
H310	Fatal in contact with skin
H311	Toxic in contact with skin
H312	Harmful in contact with skin
H313	May be harmful in contact with skin
H314	Causes severe skin burns and eye damage
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H316	Causes mild skin irritation
H317	May cause an allergic skin reaction
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H319	Causes serious eye irritation
H320	Causes eye irritation
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H340	May cause genetic defects
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H361d	Suspected of damaging the unborn child
H362	May cause harm to breast-fed children
H370	Causes damage to organs
H371	May cause damage to organs
H372	Causes damage to organs through prolonged or repeated exposure
H373	May cause damage to organs through prolonged or repeated exposure
Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

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[ CAS No. 627-27-0 ] {[proInfo.proName]}

Quality Control of [ 627-27-0 ]

Related Doc. of [ 627-27-0 ]

Product Details of [ 627-27-0 ]

Calculated chemistry of [ 627-27-0 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 627-27-0 ]

Application In Synthesis of [ 627-27-0 ]

[ 627-27-0 ] Synthesis Path-Upstream 1~2

[ 627-27-0 ] Synthesis Path-Downstream 1~2

Technical Information

Related Functional Groups of [ 627-27-0 ]

Alkenyls

Aliphatic Chain Hydrocarbons

Alcohols

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 627-27-0 ]