2-(4-Isocyanatophenyl)acetonitrile - CAS 59513-89-2

Catalog:	BB030407
Product Name:	2-(4-Isocyanatophenyl)acetonitrile
CAS:	59513-89-2
Synonyms:	2-(4-isocyanatophenyl)acetonitrile; 2-(4-isocyanatophenyl)acetonitrile

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Computed Properties

IUPAC Name:	2-(4-isocyanatophenyl)acetonitrile
Description:	2-(4-Isocyanatophenyl)acetonitrile (CAS# 59513-89-2 ) is a useful research chemical.
Molecular Weight:	158.16
Molecular Formula:	C9H6N2O
Canonical SMILES:	C1=CC(=CC=C1CC#N)N=C=O
InChI:	InChI=1S/C9H6N2O/c10-6-5-8-1-3-9(4-2-8)11-7-12/h1-4H,5H2
InChI Key:	DFMDTDBDIAZYNT-UHFFFAOYSA-N
Boiling Point:	287.2 °C at 760 mmHg
Density:	1.07 g/cm³
MDL:	MFCD03701598
LogP:	1.71998

Publication Number	Title	Priority Date
AU-2017341020-A1	Urea derivative	20161006
AU-2017341020-A2	Urea derivative	20161006
CA-3039455-A1	Urea derivative	20161006
CN-109843283-A	Urea derivative	20161006
EP-3524240-A1	Urea derivative	20161006

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[102388-00-1]
1-(Chloromethyl)-3-nitro-1H-pyrazole
[78056-67-4]
2-(1-Benzyl-4-piperidyl)acetonitrile
[865774-78-3]
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[916792-07-9]
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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P285, P301+P312, P302+P352, P304+P312, P304+P340, P304+P341, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P342+P311, P362, P363, P403+P233, P405, and P501
Signal Word:	Danger

Complexity:	226
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	158.048012819
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	158.048012819
Rotatable Bond Count:	2
Topological Polar Surface Area:	53.2 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.6