4-(Trifluoromethyl)phenylacetonitrile - CAS 2338-75-2

Name: 4-(Trifluoromethyl)phenylacetonitrile
Brand: BOC Sciences
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Catalog:	BB018033
Product Name:	4-(Trifluoromethyl)phenylacetonitrile
CAS:	2338-75-2
Synonyms:	2-[4-(trifluoromethyl)phenyl]acetonitrile

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Computed Properties

IUPAC Name:	2-[4-(trifluoromethyl)phenyl]acetonitrile
Description:	4-(Trifluoromethyl)phenylacetonitrile (CAS# 2338-75-2) is a useful research chemical.
Molecular Weight:	185.15
Molecular Formula:	C9H6F3N
Canonical SMILES:	C1=CC(=CC=C1CC#N)C(F)(F)F
InChI:	InChI=1S/C9H6F3N/c10-9(11,12)8-3-1-7(2-4-8)5-6-13/h1-4H,5H2
InChI Key:	QNKOCFJZJWOXDE-UHFFFAOYSA-N
Boiling Point:	131-132 °C (20 mmHg)
Melting Point:	43-47 °C
Purity:	98 %
Density:	1.241 g/cm³
Appearance:	White crystalline mass or needles
MDL:	MFCD00001921
LogP:	2.77148

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Related Functional Groups

Nitrogen Compounds

[1427004-19-0]C34H39N3O10
DBCO-PEG4-NHS ester
[1383427-98-2]C7H13ClN2O2
(S)-Hexahydropyrazino[2,1-c][1,4]oxazin-4(3H)-one hydrochloride
[32894-07-8]C9H11NS · HCl
Benzyl thioacetimidate hydrochloride
[51355-91-0]C6H8ClN3O2
1-(Chloromethyl)-3,5-dimethyl-4-nitro-1H-pyrazole
[102388-00-1]C4H4ClN3O2
1-(Chloromethyl)-3-nitro-1H-pyrazole
[1243387-55-4]C10H8F3NO3
1-Cyclopropoxy-3-nitro-5-(trifluoromethyl)benzene

GHS Hazard Statement:	H302 (95.56%): 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

Publication Number	Title	Priority Date
CN-111205202-A	Quaternary carbon center-containing symmetric gem-difluoroolefin derivative and synthesis method thereof	20200229
WO-2021104391-A1	Oleanane cinnamamide derivative, preparation method therefor, and use thereof	20191127
EP-3811945-A1	Compounds for treating and preventing growth hormone receptor-dependent conditions	20191025
WO-2021078995-A1	Selective polypeptide synthesis stalling assay and compound	20191025
WO-2020216378-A1	Heterocyclic compound, application thereof, and composition containing same	20190426

PMID	Publication Date	Title	Journal
11971722	20020501	A comprehensive investigation of the chemistry and basicity of a parent amidoruthenium complex	Journal of the American Chemical Society
11870308	20020301	[4-(Trifluoromethyl)phenyl]acetonitrile	Acta crystallographica. Section C, Crystal structure communications

Complexity:	205
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	185.04523368
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	185.04523368
Rotatable Bond Count:	1
Topological Polar Surface Area:	23.8 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.5