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3-(Trifluoromethyl)benzyl chloride

3-(Trifluoromethyl)benzyl chloride - CAS 705-29-3

Catalog:	BB034172
Product Name:	3-(Trifluoromethyl)benzyl chloride
CAS:	705-29-3
Synonyms:	1-(chloromethyl)-3-(trifluoromethyl)benzene

Technical Data

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Computed Properties

IUPAC Name:	1-(chloromethyl)-3-(trifluoromethyl)benzene
Description:	3-(Trifluoromethyl)benzyl chloride (CAS# 705-29-3) is a useful research chemical.
Molecular Weight:	194.58
Molecular Formula:	C8H6ClF3
Canonical SMILES:	C1=CC(=CC(=C1)C(F)(F)F)CCl
InChI:	InChI=1S/C8H6ClF3/c9-5-6-2-1-3-7(4-6)8(10,11)12/h1-4H,5H2
InChI Key:	XGASTRVQNVVYIZ-UHFFFAOYSA-N
Boiling Point:	95-97 ℃ (60 mmHg)
Purity:	95 %
Density:	1.254 g/cm³
Appearance:	Clear, colorless liquid. acetone-like odor.
Storage:	Flammables area
MDL:	MFCD00000908
LogP:	3.44420

Publication Number	Title	Priority Date
CN-113200815-A	Method for continuous flow synthesis of m-trifluoromethyl benzyl chloride	20210429
WO-2021133896-A1	Transcriptional enhanced associate doman (tead) transcription factor inhibitors and uses thereof	20191224
CN-110577563-A	Fluorine-containing compound, preparation method thereof and application thereof in preparation of antitumor drugs	20191012
CN-110577563-B	Fluorine-containing compound, preparation method thereof and application thereof in preparation of antitumor drugs	20191012
CN-110372623-A	A kind of synthetic method of oxazole type aza ring carbene precursor	20190805

PMID	Publication Date	Title	Journal
19105723	20090101	Distributed Drug Discovery, Part 3: using D(3) methodology to synthesize analogs of an anti-melanoma compound	Journal of combinatorial chemistry
19105725	20090101	Distributed Drug Discovery, Part 2: global rehearsal of alkylating agents for the synthesis of resin-bound unnatural amino acids and virtual D(3) catalog construction	Journal of combinatorial chemistry

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GHS Hazard Statement:	H226 (91.11%): Flammable liquid and vapor [Warning Flammable liquids]
Precautionary Statement:	P210, P233, P240, P241, P242, P243, P260, P264, P280, P301+P330+P331, P303+P361+P353, P304+P340, P305+P351+P338, P310, P321, P363, P370+P378, P403+P235, P405, and P501
Signal Word:	Danger

Complexity:	144
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	194.0110124
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	194.0110124
Rotatable Bond Count:	1
Topological Polar Surface Area:	0 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.5