4-Iodo-2-(trifluoromethyl)benzonitrile - CAS 101066-87-9

Catalog:	BB000429
Product Name:	4-Iodo-2-(trifluoromethyl)benzonitrile
CAS:	101066-87-9
Synonyms:	4-iodo-2-(trifluoromethyl)benzonitrile

Technical Data

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Computed Properties

IUPAC Name:	4-iodo-2-(trifluoromethyl)benzonitrile
Description:	4-Iodo-2-(trifluoromethyl)benzonitrile (CAS# 101066-87-9) is a useful research chemical.
Molecular Weight:	297.02
Molecular Formula:	C8H3F3IN
Canonical SMILES:	C1=CC(=C(C=C1I)C(F)(F)F)C#N
InChI:	InChI=1S/C8H3F3IN/c9-8(10,11)7-3-6(12)2-1-5(7)4-13/h1-3H
InChI Key:	RBRTXKYFMXVIER-UHFFFAOYSA-N
Boiling Point:	282.3 °C at 760 mmHg
Melting Point:	50-55 °C
Purity:	98 %
Density:	1.95 g/cm³
Appearance:	White to tan solid
MDL:	MFCD08458091
LogP:	3.18168

Publication Number	Title	Priority Date
WO-2019142126-A1	Substituted alkynylene compounds as anticancer agents	20180117
BR-112020014421-A2	substituted alkylene compounds as anticancer agents	20180117
IL-275766-D0	Alkylene compounds are converted as anticancer substances	20180117
CN-108218784-A	A kind of preparation method of Nilutamide	20180116
CN-107814785-B	Androgen receptor antagonist and preparation method and application thereof	20160914

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Related Functional Groups

Nitrogen Compounds

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[1243387-55-4]
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[55877-31-1]
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[618-40-6]
1-Methyl-1-phenylhydrazine

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GHS Hazard Statement:	H302 (95%): 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:	229
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	296.92623
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	296.92623
Rotatable Bond Count:	0
Topological Polar Surface Area:	23.8 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.2