2-Bromophenyl isocyanate

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CAS Number

1592-00-3

Chemical Information

2-Bromophenyl isocyanate

CAS Number	1592-00-3
PubChem CID	137097
IUPAC Name	1-bromo-2-isocyanatobenzene
Molecular Formula	C7H4BrNO
Molecular Weight	198.02
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=C(C(=C1)N=C=O)Br

InChI

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

InChIKey

GOOVAYJIVMBWPP-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1592-00-3

CID: 137097

Formula: C7H4BrNO

MW: 198.02

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	198.02
XLogP3	3.4
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-226551	4-Bromophenyl isocyanate
sc-225984	3-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
sc-254230	2-Ethoxybenzyl isocyanate
sc-230204	2-Chlorobenzyl isocyanate
sc-230445	2-Isopropylphenyl isocyanate
sc-225539	2-Propylphenyl isocyanate
sc-230076	2-Bromoethyl isocyanate

Catalog	Name
OR30274-01	2-Bromophenyl isocyanate
FB06072	4-Bromophenyl isocyanate
OR28901-01	3-Bromophenyl isocyanate
B23790-01	P-Bromophenyl isocyanate
HIA97415	(±) -1- (4-Bromophenyl) ethyl isocyanate
CAA24354	2-Naphthyl isocyanate
418961-01	2-Nitrophenyl Isocyanate
284994-01	2-Nitrophenyl isocyanate
267322-01	2-Chlorophenyl isocyanate
614-68-6	2-Methylphenyl isocyanate