2-Iodobenzonitrile - CAS 4387-36-4

Catalog:	BB025488
Product Name:	2-Iodobenzonitrile
CAS:	4387-36-4
Synonyms:	2-iodobenzonitrile

Technical Data

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Patents

Computed Properties

IUPAC Name:	2-iodobenzonitrile
Description:	2-Iodobenzonitrile (CAS# 4387-36-4) is a useful research chemical.
Molecular Weight:	229.02
Molecular Formula:	C7H4IN
Canonical SMILES:	C1=CC=C(C(=C1)C#N)I
InChI:	InChI=1S/C7H4IN/c8-7-4-2-1-3-6(7)5-9/h1-4H
InChI Key:	JDDAFHUEOVUDFJ-UHFFFAOYSA-N
Boiling Point:	147 °C / 15 mmHg
Density:	1.91 g/cm³
MDL:	MFCD00079761
LogP:	2.16288

Publication Number	Title	Priority Date
CN-112281182-A	Method for preparing deuterated aromatic hydrocarbon under electrochemical condition	20201029
CN-111934010-A	Lead-acid storage battery electrolyte and preparation method thereof	20200805
CN-111934010-B	Lead-acid storage battery electrolyte and preparation method thereof	20200805
WO-2021174475-A1	Organic compounds	20200305
WO-2021175971-A1	Heterocyclic derivatives as trmp8 antagonists	20200305

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GHS Hazard Statement:	H302 (95.35%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P264, P270, P280, P301+P312, P305+P351+P338, P330, P337+P313, and P501
Signal Word:	Warning

Complexity:	135
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	228.93885
Formal Charge:	0
Heavy Atom Count:	9
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	228.93885
Rotatable Bond Count:	0
Topological Polar Surface Area:	23.8 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.5