3-Chlorophenyl isocyanate

CAT: 0127-OR322031-01Size: 250 mgDry Ice: NoHazardous: No

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CAT#:0127-OR322031-01Size:250 mg

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CAS Number

2909-38-8

MDL Number

MFCD00002016

Purity

95%

Smiles

Clc1cccc(c1)N=C=O

Notes

May form small amount of sediment

Chemical Information

Benzene, 1-chloro-3-isocyanato-

CAS Number	2909-38-8
PubChem CID	17968
IUPAC Name	1-chloro-3-isocyanatobenzene
Molecular Formula	C7H4ClNO
Molecular Weight	153.56
XLogP	3.4
Topological Polar Surface Area	29.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Heavy Atom Count	10
Formal Charge	0
Complexity	154

SMILES

C1=CC(=CC(=C1)Cl)N=C=O

InChI

InChI=1S/C7H4ClNO/c8-6-2-1-3-7(4-6)9-5-10/h1-4H

InChIKey

HHIRBXHEYVDUAM-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 2909-38-8

CID: 17968

Formula: C7H4ClNO

MW: 153.56

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	153.56
XLogP3	3.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	152.9981414
Monoisotopic Mass	152.9981414
Topological Polar Surface Area	29.4 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	154
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
OR9758	2- (3-Chlorophenyl) -1,3-thiazol-4-yl isocyanate
OR1027228-01	3-Acetylphenyl Isocyanate
OR450134-01	3-Nitrobenzoyl isocyanate
OR28931-01	3-Nitrophenyl isocyanate
BUP23716-01	3-Phenoxyphenyl isocyanate
OR1028473-01	3-Ethylphenyl Isocyanate
OR28901-01	3-Bromophenyl isocyanate
OR28902-01	3-Methoxyphenyl isocyanate
OR936473-01	3-Chloropropyl isocyanate
PC4165-01	3-Fluorophenyl isocyanate

Catalog	Name
2909-38-8	3-Chlorophenyl isocyanate
267322-01	2-Chlorophenyl isocyanate
267302-01	4-Chlorophenyl isocyanate
C17710-01	O-Chlorophenyl isocyanate
C17715-01	P-Chlorophenyl isocyanate
C17700	M-Chlorophenyl isocyanate 98%
sc-226516	4-Bromo-2-chlorophenyl isocyanate
sc-272308	(S) - (-) -1- (4-Chlorophenyl) ethyl isocyanate
sc-272169	(R) - (+) -1- (4-Chlorophenyl) ethyl isocyanate
FF96949-01	3-Fluorobenzyl isocyanate