3-Bromophenyl isocyanate

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CAS Number

23138-55-8

MDL Number

MFCD00002014

Purity

98%

Smiles

Brc1cccc(c1)N=C=O

Storage Conditions

Store at 2-8°C

Chemical Information

3-Bromophenyl isocyanate

CAS Number	23138-55-8
PubChem CID	141001
IUPAC Name	1-bromo-3-isocyanatobenzene
Molecular Formula	C7H4BrNO
Molecular Weight	198.02
XLogP	3.5
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)Br)N=C=O

InChI

InChI=1S/C7H4BrNO/c8-6-2-1-3-7(4-6)9-5-10/h1-4H

InChIKey

VQVBCZQTXSHJGF-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 23138-55-8

CID: 141001

Formula: C7H4BrNO

MW: 198.02

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	198.02
XLogP3	3.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	196.94763
Monoisotopic Mass	196.94763
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
sc-225984	3-Bromophenyl isocyanate
FB06072	4-Bromophenyl isocyanate
sc-225246	2-Bromophenyl isocyanate
B23790-01	P-Bromophenyl isocyanate
sc-264576	(±) -1- (4-Bromophenyl) ethyl isocyanate
sc-272168	(R) - (+) -1- (4-Bromophenyl) ethyl isocyanate
sc-272307	(S) - (-) -1- (4-Bromophenyl) ethyl isocyanate
FF96949-01	3-Fluorobenzyl isocyanate
425789-01	3-Fluorophenyl isocyanate
286388-01	3-Pyridyl isocyanate