2-Isocyanatobenzonitrile - CAS 42066-86-4

Catalog:	BB025033
Product Name:	2-Isocyanatobenzonitrile
CAS:	42066-86-4
Synonyms:	2-isocyanatobenzonitrile; 2-isocyanatobenzonitrile

Technical Data

Patents

Computed Properties

IUPAC Name:	2-isocyanatobenzonitrile
Description:	2-Isocyanatobenzonitrile (CAS# 42066-86-4) is a useful research chemical.
Molecular Weight:	144.13
Molecular Formula:	C8H4N2O
Canonical SMILES:	C1=CC=C(C(=C1)C#N)N=C=O
InChI:	InChI=1S/C8H4N2O/c9-5-7-3-1-2-4-8(7)10-6-11/h1-4H
InChI Key:	FQLNVWAFXQUXGW-UHFFFAOYSA-N
Boiling Point:	266.2 °C at 760 mmHg
Density:	1.09 g/cm³
LogP:	1.52558

Publication Number	Title	Priority Date
WO-2021004842-A1	Polymerizable compositions for preparing polyisocyanurate-based plastics having extended worklife	20190708
CN-108863935-A	A kind of amides compound containing pyrazole ring is preparing the application in herbicide	20180829
CN-108863935-B	Application of amide compound containing pyrazole ring in preparation of herbicide	20180829
WO-2019197638-A1	Adducts of amine catalysts for producing isocyanurate polymers	20180413
CN-112020525-A	Adducts of amine catalysts for making isocyanurate polymers	20180413

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Complexity:	222
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	144.032362755
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	144.032362755
Rotatable Bond Count:	1
Topological Polar Surface Area:	53.2
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.4