4-Fluoro-2-(trifluoromethyl)benzonitrile - CAS 194853-86-6

Catalog:	BB015083
Product Name:	4-Fluoro-2-(trifluoromethyl)benzonitrile
CAS:	194853-86-6
Synonyms:	4-fluoro-2-(trifluoromethyl)benzonitrile; 4-fluoro-2-(trifluoromethyl)benzonitrile

Technical Data

Safety and Hazards

Patents

Computed Properties

IUPAC Name:	4-fluoro-2-(trifluoromethyl)benzonitrile
Description:	4-Fluoro-2-(trifluoromethyl)benzonitrile (CAS# 194853-86-6) is a reagent used in the synthesis of 5-substituted-1H-tetrazoles as antibacterials.
Molecular Weight:	189.11
Molecular Formula:	C8H3F4N
Canonical SMILES:	C1=CC(=C(C=C1F)C(F)(F)F)C#N
InChI:	InChI=1S/C8H3F4N/c9-6-2-1-5(4-13)7(3-6)8(10,11)12/h1-3H
InChI Key:	LCCPQUYXMFXCAC-UHFFFAOYSA-N
Boiling Point:	194 °C
Density:	1.35 g/cm³
MDL:	MFCD00061283
LogP:	2.71618

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Related Functional Groups

Nitrogen Compounds

[62838-59-9]
1-Cyclopentyl-1H-pyrazole
[55877-31-1]
1-Benzofuran-3-carbonitrile
[78056-67-4]
2-(1-Benzyl-4-piperidyl)acetonitrile
[865774-78-3]
2-(6,8-difluoro-1,2,3,4-tetrahydro-naphthalen-2-ylamino)-pentanoic acid methyl ester
[2006278-12-0]
2-[(5-Bromo-3-pyridyl)oxy]-2-phenylacetonitrile
[916792-07-9]
2-Bromo-4-fluoro-5-methylbenzonitrile

GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
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, P362, P363, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	226
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	189.02016175
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	189.02016175
Rotatable Bond Count:	0
Topological Polar Surface Area:	23.8 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.6