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157893-14-6 | Benzoic acid, 3-bromo-5-methoxy-
CAS No: 157893-14-6 Catalog No: AG001PT6 MDL No:MFCD00266858
Product Description
Catalog Number:
AG001PT6
Chemical Name:
Benzoic acid, 3-bromo-5-methoxy-
CAS Number:
157893-14-6
Molecular Formula:
C8H7BrO3
Molecular Weight:
231.0434
MDL Number:
MFCD00266858
IUPAC Name:
3-bromo-5-methoxybenzoic acid
InChI:
InChI=1S/C8H7BrO3/c1-12-7-3-5(8(10)11)2-6(9)4-7/h2-4H,1H3,(H,10,11)
InChI Key:
DMXJBCHYVUGXEH-UHFFFAOYSA-N
SMILES:
COc1cc(Br)cc(c1)C(=O)O
Properties
Complexity:
172
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
229.958g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
231.045g/mol
Monoisotopic Mass:
229.958g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
46.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9
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