4-Cyanophenyl isocyanate

CAT: 0024-sc-232625Size: 2 gDry Ice: NoHazardous: No

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CAT#:0024-sc-232625Size:2 g

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CAS Number

40465-45-0

Chemical Information

4-Cyanophenyl isocyanate

structure in first source

CAS Number	40465-45-0
PubChem CID	170380
IUPAC Name	4-isocyanatobenzonitrile
Molecular Formula	C8H4N2O
Molecular Weight	144.13
XLogP	2.4
Topological Polar Surface Area	53.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Heavy Atom Count	11
Formal Charge	0
Complexity	213

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

InChIKey

TVSXDZNUTPLDKY-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 40465-45-0

CID: 170380

Formula: C8H4N2O

MW: 144.13

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	144.13
XLogP3	2.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	144.032362755
Monoisotopic Mass	144.032362755
Topological Polar Surface Area	53.2 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	213
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
abx182109-01	4-Cyanophenyl isocyanate
267431-01	3-Cyanophenyl isocyanate
417326-01	2-Cyanophenyl Isocyanate
FF07776	4-Fluorophenyl isocyanate
FB06072	4-Bromophenyl isocyanate
JCA37719	4-Phenoxyphenyl Isocyanate
FT03457	4-Tolyl isocyanate
TYD-00991-01	4-Maleimidophenyl isocyanate
267302-01	4-Chlorophenyl isocyanate
TRC-C645030-500MG	4-Chlorobenzenesulfonyl Isocyanate