4-Cyanophenyl isocyanate - CAS 40465-45-0

Catalog:	BB024511
Product Name:	4-Cyanophenyl isocyanate
CAS:	40465-45-0
Synonyms:	4-isocyanatobenzonitrile

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Computed Properties

IUPAC Name:	4-isocyanatobenzonitrile
Description:	4-Cyanophenyl isocyanate (CAS# 40465-45-0) is a useful research chemical.
Molecular Weight:	144.13
Molecular Formula:	C8H4N2O
Canonical SMILES:	C1=CC(=CC=C1C#N)N=C=O
InChI:	InChI=1S/C8H4N2O/c9-5-7-1-3-8(4-2-7)10-6-11/h1-4H
InChI Key:	TVSXDZNUTPLDKY-UHFFFAOYSA-N
Boiling Point:	260.1 °C at 760 mmHg
Density:	1.09 g/cm³
Appearance:	Off-white to beige crystalline needles or solid
MDL:	MFCD00037038
LogP:	1.52558

Publication Number	Title	Priority Date
CN-112349449-A	Transparent conductive coating and preparation method and application thereof	20201030
KR-20200067791-A	Powder coating composition	20200602
KR-102244453-B1	Powder coating composition	20200602
WO-2021154901-A1	Processes for the preparation of glasdegib and salt thereof and solid state forms of glasdegib maleate and process for preparation thereof	20200128
CN-111153846-A	Pyrrole compound, preparation method thereof, pharmaceutical composition and application	20200117

PMID	Publication Date	Title	Journal
15244456	20040701	Chemical modification of silk sericin in lithium chloride/dimethyl sulfoxide solvent with 4-cyanophenyl isocyanate	Biomacromolecules

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GHS Hazard Statement:	H302 (97.62%): 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:	214
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 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.4