4-(Trifluoromethyl)benzonitrile - CAS 455-18-5

Name: 4-(Trifluoromethyl)benzonitrile
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB025909
Product Name:	4-(Trifluoromethyl)benzonitrile
CAS:	455-18-5
Synonyms:	4-(trifluoromethyl)benzonitrile

Technical Data

IUPAC Name:	4-(trifluoromethyl)benzonitrile
Description:	4-(Trifluoromethyl)benzonitrile (CAS# 455-18-5) is used in the synthesis of quinazolines for amidines. Also used in the synthesis of s-transferase p1-1 and cancer cell proliferation.
Molecular Weight:	171.12
Molecular Formula:	C8H4F3N
Canonical SMILES:	C1=CC(=CC=C1C#N)C(F)(F)F
InChI:	InChI=1S/C8H4F3N/c9-8(10,11)7-3-1-6(5-12)2-4-7/h1-4H
InChI Key:	DRNJIKRLQJRKMM-UHFFFAOYSA-N
Boiling Point:	80-81 °C (20 mmHg)
Melting Point:	37-41 °C
Purity:	95 %
Density:	1.278 g/cm³
Appearance:	White solid
Storage:	Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
MDL:	MFCD00001826
LogP:	2.57708

GHS Hazard Statement:	H228 (44.32%): Flammable solid [Danger Flammable solids]; H302 (96.59%): Harmful if swallowed [Warning Acute toxicity, oral]; H312 (54.55%): Harmful in contact with skin [Warning Acute toxicity, dermal]; H315 (10.23%): Causes skin irritation [Warning Skin corrosion/irritation]; H319 (10.23%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H332 (52.27%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement:	P210, P240, P241, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, and P501
Signal Word:	Warning

Publication Number	Title	Priority Date
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PMID	Publication Date	Title	Journal
21837008	20110701	4-(Morpholin-4-yl)-3-(trifluoro-meth-yl)-benzonitrile	Acta crystallographica. Section E, Structure reports online
21754140	20110401	(Z)-N'-Hy-droxy-4-(trifluoro-meth-yl)benzimidamide	Acta crystallographica. Section E, Structure reports online
19235951	20090302	Oxidative reactions of tetrametal Pd(0)...Mo(II)-Mo(II)...Pd(0) clusters: electrochemical communication of two Pd(0) centers through the Mo(2) moiety and oxidative formation of a Pd(I)-Mo(II)-Mo(II)-Pd(I) array	Inorganic chemistry
14610748	20031001	[Improved method of fluvoxamine synthesis]	Zhejiang da xue xue bao. Yi xue ban = Journal of Zhejiang University. Medical sciences
11828110	20020201	4-(Trifluoromethyl)benzonitrile	Acta crystallographica. Section C, Crystal structure communications

Complexity:	192
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	171.02958362
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	171.02958362
Rotatable Bond Count:	0
Topological Polar Surface Area:	23.8
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.9