2-(Trifluoromethyl)benzyl chloride - CAS 21742-00-7

Name: 2-(Trifluoromethyl)benzyl chloride
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB017124
Product Name:	2-(Trifluoromethyl)benzyl chloride
CAS:	21742-00-7
Synonyms:	1-(chloromethyl)-2-(trifluoromethyl)benzene

Technical Data

IUPAC Name:	1-(chloromethyl)-2-(trifluoromethyl)benzene
Description:	Used in preparation of phenyl-substituted carboxylic acid derivatives as PAI-1 inhibitors.
Molecular Weight:	194.58
Molecular Formula:	C8H6ClF3
Canonical SMILES:	C1=CC=C(C(=C1)CCl)C(F)(F)F
InChI:	InChI=1S/C8H6ClF3/c9-5-6-3-1-2-4-7(6)8(10,11)12/h1-4H,5H2
InChI Key:	BBXDMCQDLOCXRA-UHFFFAOYSA-N
Boiling Point:	67-68 °C 12mm 177.4 °C at 760 mmHg
Purity:	95 %
Density:	1.337 g/cm³
Appearance:	Clear light yellow liquid
Storage:	Keep away from heat, sparks, and flame. Keep away from sources of ignition. Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
MDL:	MFCD00009920
LogP:	3.44420

GHS Hazard Statement:	H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
Precautionary Statement:	P260, P261, P264, P271, P280, P301+P330+P331, P303+P361+P353, P304+P340, P305+P351+P338, P310, P312, P321, P363, P403+P233, P405, and P501
Signal Word:	Danger

Publication Number	Title	Priority Date
US-11066358-B1	Compositions of essentially pure form IV of N-((R)-2,3-dihydroxypropoxy)-3,4-difluoro-2-(2-fluoro-4-iodo-phenylamino)-benzamide and uses thereof	20210217
CN-111196785-A	Triazole derivative and preparation method and application thereof	20200121
CN-111196785-B	Triazole derivative and preparation method and application thereof	20200121
WO-2021147521-A1	Triazole derivative, preparation method therefor, and use thereof	20200121
CN-110577563-A	Fluorine-containing compound, preparation method thereof and application thereof in preparation of antitumor drugs	20191012

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:	3.2