4-(Trifluoromethoxy)benzonitrile - CAS 332-25-2

Name: 4-(Trifluoromethoxy)benzonitrile
Brand: BOC Sciences
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Catalog:	BB021614
Product Name:	4-(Trifluoromethoxy)benzonitrile
CAS:	332-25-2
Synonyms:	4-(trifluoromethoxy)benzonitrile

Technical Data

IUPAC Name:	4-(trifluoromethoxy)benzonitrile
Description:	4-(Trifluoromethoxy)benzonitrile (CAS# 332-25-2) is a compound useful in organic synthesis.
Molecular Weight:	187.12
Molecular Formula:	C8H4F3NO
Canonical SMILES:	C1=CC(=CC=C1C#N)OC(F)(F)F
InChI:	InChI=1S/C8H4F3NO/c9-8(10,11)13-7-3-1-6(5-12)2-4-7/h1-4H
InChI Key:	XWHIXOMWXCHJPP-UHFFFAOYSA-N
Boiling Point:	192-193 °C
Purity:	95 %
Density:	1.285 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:	MFCD00039474
LogP:	2.45688

GHS Hazard Statement:	H302 (95.65%): Harmful if swallowed [Warning Acute toxicity, oral]; H312 (95.65%): Harmful in contact with skin [Warning Acute toxicity, dermal]; H315 (97.83%): Causes skin irritation [Warning Skin corrosion/irritation]; H319 (97.83%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H332 (95.65%): Harmful if inhaled [Warning Acute toxicity, inhalation]; H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement:	P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
Signal Word:	Warning

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Complexity:	209
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	187.02449824
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	187.02449824
Rotatable Bond Count:	1
Topological Polar Surface Area:	33
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.8