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23138-55-8 | Benzene, 1-bromo-3-isocyanato-
CAS No: 23138-55-8 Catalog No: AG002MB6 MDL No:MFCD00002014
Product Description
Catalog Number:
AG002MB6
Chemical Name:
Benzene, 1-bromo-3-isocyanato-
CAS Number:
23138-55-8
Molecular Formula:
C7H4BrNO
Molecular Weight:
198.0168
MDL Number:
MFCD00002014
IUPAC Name:
1-bromo-3-isocyanatobenzene
InChI:
InChI=1S/C7H4BrNO/c8-6-2-1-3-7(4-6)9-5-10/h1-4H
InChI Key:
VQVBCZQTXSHJGF-UHFFFAOYSA-N
SMILES:
O=C=Nc1cccc(c1)Br
Properties
Complexity:
154
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
196.948g/mol
Formal Charge:
0
Heavy Atom Count:
10
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
198.019g/mol
Monoisotopic Mass:
196.948g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
29.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.5
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