[ CAS No. 456-03-1 ] {[proInfo.proName]}

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2D 3D

Structure of 456-03-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 456-03-1 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 456-03-1 ]

SDS Specification

Alternatived Products of [ 456-03-1 ]

Product Details of [ 456-03-1 ]

CAS No. :	456-03-1	MDL No. :	MFCD00000356
Formula :	C₉H₉FO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QIJNVLLXIIPXQT-UHFFFAOYSA-N
M.W :	152.17	Pubchem ID :	68004
Synonyms :

Calculated chemistry of [ 456-03-1 ] Expand+

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	41.4
TPSA :	17.07 ?2

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.46 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.02
Log Po/w (XLOGP3) :	2.49
Log Po/w (WLOGP) :	2.84
Log Po/w (MLOGP) :	2.52
Log Po/w (SILICOS-IT) :	2.91
Consensus Log Po/w :	2.55

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.62
Solubility :	0.362 mg/ml ; 0.00238 mol/l
Class :	Soluble
Log S (Ali) :	-2.49
Solubility :	0.488 mg/ml ; 0.00321 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.4
Solubility :	0.0606 mg/ml ; 0.000398 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.07

Safety of [ 456-03-1 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 456-03-1 ]

* 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 [ 456-03-1 ]

[ 456-03-1 ] Synthesis Path-Downstream 1~2

1
[ 925-90-6 ]
[ 116332-54-8 ]
[ 456-03-1 ]

Yield	Reaction Conditions	Operation in experiment
94%	In tetrahydrofuran; at 0 - 5℃; for 1.33333h;Inert atmosphere;	General procedure: To a stirred solution of Grignard reagent (1.0 M in THF, 10 mmol) was slowly added Weinrebamide 2 (500 mg, 3.3 mmol) in dry THF (5 mL) under argon atmosphere overa period of 10-15 min at 0-5C. The reaction mixture was stirred at 0-5C till completion of the reaction (indicated by TLC) (see Table S-2). The reaction mixture was then quenched with saturated aqueous solution of NH4Cl(20 mL), diluted with ice water (20 mL) and extracted into ethyl acetate (2×20 mL). The organic layers were collected, combined, washed with brine solution (10 mL), dried over anhydrous Na2SO4, filtered,and concentrated under reduced pressure. The residue was purified by column chromatography over silica gel (100-200 mesh) using 8-10% EtOAc / n-hexane asan eluent to afford the desired compound.

Reference： [1]Tetrahedron Letters,2016,vol. 57,p. 3924 - 3928

2
[ 456-03-1 ]
[ 37585-16-3 ]
C₁₆H₉ClFNO [ No CAS ]

Reference： [1]RSC Advances,2018,vol. 8,p. 31455 - 31464

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Isomers

Technical Information

? Alkyl Halide Occurrence ? Baeyer-Villiger Oxidation ? Barbier Coupling Reaction ? Baylis-Hillman Reaction ? Benzylic Oxidation ? Birch Reduction ? Blanc Chloromethylation ? Bucherer-Bergs Reaction ? Clemmensen Reduction ? Corey-Bakshi-Shibata (CBS) Reduction ? Corey-Chaykovsky Reaction ? Fischer Indole Synthesis ? Friedel-Crafts Reaction ? Grignard Reaction ? Henry Nitroaldol Reaction ? Horner-Wadsworth-Emmons Reaction ? Hydride Reductions ? Hydrogenolysis of Benzyl Ether ? Lawesson's Reagent ? Leuckart-Wallach Reaction ? McMurry Coupling ? Meerwein-Ponndorf-Verley Reduction ? Passerini Reaction ? Paternò-Büchi Reaction ? Petasis Reaction ? Peterson Olefination ? Pictet-Spengler Tetrahydroisoquinoline Synthesis ? Preparation of Aldehydes and Ketones ? Preparation of Alkylbenzene ? Preparation of Amines ? Prins Reaction ? Reactions of Aldehydes and Ketones ? Reactions of Amines ? Reactions of Benzene and Substituted Benzenes ? Reformatsky Reaction ? Robinson Annulation ? Schlosser Modification of the Wittig Reaction ? Schmidt Reaction ? Specialized Acylation Reagents-Ketenes ? Stobbe Condensation ? Tebbe Olefination ? Ugi Reaction ? Vilsmeier-Haack Reaction ? Wittig Reaction ? Wolff-Kishner Reduction

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[ 456-03-1 ]

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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.
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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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H401	Toxic to aquatic life
H402	Harmful to aquatic life
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H411	Toxic to aquatic life with long-lasting effects
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[ CAS No. 456-03-1 ] {[proInfo.proName]}

Quality Control of [ 456-03-1 ]

Related Doc. of [ 456-03-1 ]

Product Details of [ 456-03-1 ]

Calculated chemistry of [ 456-03-1 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 456-03-1 ]

Application In Synthesis of [ 456-03-1 ]

[ 456-03-1 ] Synthesis Path-Downstream 1~2

Technical Information

Related Functional Groups of [ 456-03-1 ]

Fluorinated Building Blocks

Aryls

Ketones

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 456-03-1 ]