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198280-95-4 | Benzonitrile, 5-bromo-2-hydroxy-3-methoxy-
CAS No: 198280-95-4 Catalog No: AG002BEV MDL No:
Product Description
Catalog Number:
AG002BEV
Chemical Name:
Benzonitrile, 5-bromo-2-hydroxy-3-methoxy-
CAS Number:
198280-95-4
Molecular Formula:
C8H6BrNO2
Molecular Weight:
228.0427
IUPAC Name:
5-bromo-2-hydroxy-3-methoxybenzonitrile
InChI:
InChI=1S/C8H6BrNO2/c1-12-7-3-6(9)2-5(4-10)8(7)11/h2-3,11H,1H3
InChI Key:
UQDVHCSHIYAVBP-UHFFFAOYSA-N
SMILES:
COc1cc(Br)cc(c1O)C#N
Properties
Complexity:
201
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
226.958g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
228.045g/mol
Monoisotopic Mass:
226.958g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
53.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
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