[ CAS No. 1117-71-1 ] {[proInfo.proName]}

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2D 3D

Structure of 1117-71-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 1117-71-1 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 1117-71-1 ]

SDS Specification

Alternatived Products of [ 1117-71-1 ]

Product Details of [ 1117-71-1 ]

CAS No. :	1117-71-1	MDL No. :	MFCD00000246
Formula :	C₅H₇BrO₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RWIKCBHOVNDESJ-NSCUHMNNSA-N
M.W :	179.01	Pubchem ID :	5369175
Synonyms :

Calculated chemistry of [ 1117-71-1 ] Expand+

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.4
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	34.83
TPSA :	26.3 ?2

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.06
Log Po/w (XLOGP3) :	1.13
Log Po/w (WLOGP) :	1.11
Log Po/w (MLOGP) :	1.34
Log Po/w (SILICOS-IT) :	1.17
Consensus Log Po/w :	1.36

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.46
Solubility :	6.15 mg/ml ; 0.0344 mol/l
Class :	Very soluble
Log S (Ali) :	-1.28
Solubility :	9.48 mg/ml ; 0.053 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.3
Solubility :	8.93 mg/ml ; 0.0499 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.7

Safety of [ 1117-71-1 ]

Signal Word:	Danger	Class:	8
Precautionary Statements:	P501-P210-P264-P280-P370+P378-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P403+P235-P405-P403+P235-P405	UN#:	1760
Hazard Statements:	H314-H227	Packing Group:	Ⅲ
GHS Pictogram:

Application In Synthesis of [ 1117-71-1 ]

* 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.

Downstream synthetic route of [ 1117-71-1 ]

[ 1117-71-1 ] Synthesis Path-Downstream 1~8

1
[ 1117-71-1 ]
[ 51015-29-3 ]
[ 94001-77-1 ]

Reference： [1]Journal of the Chemical Society. Perkin transactions I,1970,vol. 9,p. 1266 - 1271
[2]Journal of the Chemical Society. Perkin transactions I,1970,vol. 9,p. 1266 - 1271

2
[ 1117-71-1 ]
[ 51015-29-3 ]
[ 94571-17-2 ]

Reference： [1]Journal of the Indian Chemical Society,1963,vol. 40,p. 327 - 338

3
[ 1117-71-1 ]
[ 10226-29-6 ]
[ 1189-64-6 ]

Reference： [1]Journal of Organic Chemistry,1991,vol. 56,p. 4744 - 4747

4
[ 1117-71-1 ]
[ 105580-41-4 ]
5-[4-(tert-butoxycarbonyl)phenyl]-5-hydroxy-2-hexenoic acid [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With iodine; In benzene-ether-tetrahydrofuran;	Reference Example 14 Production of 5-[4-(tert-butoxycarbonyl)phenyl]-5-hydroxy-2-hexenoic acid: To a suspension obtained by adding a solution of <strong>[105580-41-4]4-acetylbenzoic acid tert-butyl ester</strong> (7.82 g) in benzene-ether-tetrahydrofuran (3:3:2, 80 ml) to 4.64 g (71 mmol) of zinc, were added gradually under heating and stirring 4-bromocrotonic acid methyl ester (6.36 g) and iodine (20 mg). After reflux under heating in an oil bath at 70 C. for 1 hour, methyl 4-bromocrotonate (2.13 g) and zinc (1.55 g) were added, followed by reflux under heating for 30 minutes. The temperature was cooled down to room temperature, and the reaction mixture was poured into water (300 ml) and adjusted to pH 5 with acetic acid. The organic layer obtained by extraction with ether was washed with 5% aqueous ammonia and then dried over anhydrous magnesium sulfate. The solvent was evaporated under reduced pressure and the resulting residue was purified by column chromatography (support; silica gel, 200 g, developing agent; ethyl acetate:hexane=1:4), to obtain the object compound (9.2 g). IR (Neat): 3480, 2975, 1720, 1700, 1650, 1605 cm-1 1 H-NMR (CDCl3) delta: 1.53 (12H,s), 2.64 (2H,d,j=7Hz), 2.67 (1H,brs), 3.63 (3H,s), 5.80 (1H,d,j=15Hz), 6.80 (1H,dt, j=15Hz,7Hz), 7.45 (2H,d,j=8Hz), 7.90 (2H,d,j=8Hz).

Reference： [1]Patent: US4946846,1990,A

5
[ 1117-71-1 ]
[ 186663-74-1 ]
[ 1221498-23-2 ]

Reference： [1]Tetrahedron Letters,2010,vol. 51,p. 2102 - 2105

6
[ 13781-53-8 ]
[ 1117-71-1 ]
methyl 5-(dimethylamino)thiophene-2-carbodithioate [ No CAS ]
methyl 4-amino-2-(2-(5-dimethylamino)thienyl)3-thienylthiophene-2-acrylate [ No CAS ]

Reference： [1]Journal of Organic Chemistry,2017,vol. 82,p. 7920 - 7938

7
[ 13781-53-8 ]
[ 1117-71-1 ]
methyl 5-(dimethylamino)thiophene-2-carbodithioate [ No CAS ]
2-(5-(dimethylamino)thiophen-2-yl)-3-(thiophen-3-yl)thieno[3,2-b]pyridin-5(4H)-one [ No CAS ]

Reference： [1]Journal of Organic Chemistry,2017,vol. 82,p. 7920 - 7938

8
[ 1117-71-1 ]
[ 25007-54-9 ]
methyl (3SR,4RS)-3-hydroxy-3,4-di-(methoxycarbonyl)-5-hexenoate [ No CAS ]
methyl (3RS,4RS)-3-hydroxy-3,4-di-(methoxycarbonyl)-5-hexenoate [ No CAS ]

Reference： [1]Journal of Organic Chemistry,2019,vol. 84,p. 6546 - 6546

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Isomers

Technical Information

? Acyl Group Substitution ? Alkyl Halide Occurrence ? Bouveault-Blanc Reduction ? Catalytic Hydrogenation ? Complex Metal Hydride Reductions ? Ester Cleavage ? General Reactivity ? Grignard Reaction ? Heat of Combustion ? Hiyama Cross-Coupling Reaction ? Kinetics of Alkyl Halides ? Kumada Cross-Coupling Reaction ? Reactions of Alkyl Halides with Reducing Metals ? Reactions of Amines ? Reactions of Dihalides ? Reactions with Organometallic Reagents ? Specialized Acylation Reagents-Carbodiimides and Related Reagents ? Stille Coupling ? Substitution and Elimination Reactions of Alkyl Halides ? Suzuki Coupling

Historical Records

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[ 1117-71-1 ]

Alkenyls

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Code	Phrase
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P220	Keep/Store away from clothing/combustible materials.
P221	Take any precaution to avoid mixing with combustibles
P222	Do not allow contact with air.
P223	Keep away from any possible contact with water, because of violent reaction and possible flash fire.
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P233	Keep container tightly closed.
P234	Keep only in original container.
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P235 + P410	Keep cool. Protect from sunlight.
Response
Code	Phrase
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P304	IF INHALED:
P305	IF IN EYES:
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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:
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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.
P340	Remove victim to fresh air and keep at rest in a position comfortable for breathing.
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:
P371	In case of major fire and large quantities:
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
P377	Leaking gas fire: Do not extinguish, unless leak can be stopped safely.
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:
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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
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P413
P420	Store away from other materials.
P422
P402 + P404	Store in a dry place. Store in a closed container.
P403 + P233	Store in a well-ventilated place. Keep container tightly closed.
P403 + P235	Store in a well-ventilated place. Keep cool.
P410 + P403	Protect from sunlight. Store in a well-ventilated place.
P410 + P412	Protect from sunlight. Do not expose to temperatures exceeding 50 oC/122oF.
P411 + P235	Keep cool.
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P501	Dispose of contents/container to ...
P502	Refer to manufacturer/supplier for information on recovery/recycling

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
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H223	Flammable aerosol
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H305	May be harmful if swallowed and enters airways
H310	Fatal in contact with skin
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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. 1117-71-1 ] {[proInfo.proName]}

Quality Control of [ 1117-71-1 ]

Related Doc. of [ 1117-71-1 ]

Product Details of [ 1117-71-1 ]

Calculated chemistry of [ 1117-71-1 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 1117-71-1 ]

Application In Synthesis of [ 1117-71-1 ]

[ 1117-71-1 ] Synthesis Path-Downstream 1~8

Technical Information

Related Functional Groups of [ 1117-71-1 ]

Alkenyls

Aliphatic Chain Hydrocarbons

Bromides

Esters

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 1117-71-1 ]