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1261790-96-8 | Benzoic acid, 3-bromo-2-cyano-
CAS No: 1261790-96-8 Catalog No: AG000S06 MDL No:
Product Description
Catalog Number:
AG000S06
Chemical Name:
Benzoic acid, 3-bromo-2-cyano-
CAS Number:
1261790-96-8
Molecular Formula:
C8H4BrNO2
Molecular Weight:
226.0269
IUPAC Name:
3-bromo-2-cyanobenzoic acid
InChI:
InChI=1S/C8H4BrNO2/c9-7-3-1-2-5(8(11)12)6(7)4-10/h1-3H,(H,11,12)
InChI Key:
KDEWDZYUGYZLEE-UHFFFAOYSA-N
SMILES:
N#Cc1c(Br)cccc1C(=O)O
Properties
Complexity:
233
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
224.943g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
226.029g/mol
Monoisotopic Mass:
224.943g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
61.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
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