4-Chloro-3-(trifluoromethyl)benzonitrile - CAS 1735-54-2

Catalog:	BB012931
Product Name:	4-Chloro-3-(trifluoromethyl)benzonitrile
CAS:	1735-54-2
Synonyms:	4-chloro-3-(trifluoromethyl)benzonitrile; 4-chloro-3-(trifluoromethyl)benzonitrile

Technical Data

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Patents

Computed Properties

IUPAC Name:	4-chloro-3-(trifluoromethyl)benzonitrile
Description:	4-Chloro-3-(trifluoromethyl)benzonitrile (CAS# 1735-54-2) is a useful research chemical.
Molecular Weight:	205.56
Molecular Formula:	C8H3ClF3N
Canonical SMILES:	C1=CC(=C(C=C1C#N)C(F)(F)F)Cl
InChI:	InChI=1S/C8H3ClF3N/c9-7-2-1-5(4-13)3-6(7)8(10,11)12/h1-3H
InChI Key:	VBPYHJRQZZCFCW-UHFFFAOYSA-N
Boiling Point:	100-105 °C / 11 mmHg
Melting Point:	66-68 °C
Purity:	95 %
Density:	1.664 g/cm³
MDL:	MFCD00190117
LogP:	3.23048

Publication Number	Title	Priority Date
WO-2020043866-A1	Compounds	20180831
EP-3843844-A1	Compounds	20180831
US-2021171475-A1	Compounds	20180831
DE-102017114250-B3	Organic molecules, in particular for use in optoelectronic devices	20170627
EP-3642302-A1	Organic molecules, in particular for use in optoelectronic devices	20170627

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GHS Hazard Statement:	H302+H332 (96.3%): Harmful if swallowed or if inhaled [Warning Acute toxicity, oral; acute toxicity, inhalation]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P361, P362, P363, P405, and P501
Signal Word:	Danger

Complexity:	229
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	204.9906113
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	204.9906113
Rotatable Bond Count:	0
Topological Polar Surface Area:	23.8 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.9