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13979-61-8 | Benzoic acid, 3-bromo-5-methoxy-2-methyl-
CAS No: 13979-61-8 Catalog No: AG001BQ5 MDL No:
Product Description
Catalog Number:
AG001BQ5
Chemical Name:
Benzoic acid, 3-bromo-5-methoxy-2-methyl-
CAS Number:
13979-61-8
Molecular Formula:
C9H9BrO3
Molecular Weight:
245.0700
IUPAC Name:
3-bromo-5-methoxy-2-methylbenzoic acid
InChI:
InChI=1S/C9H9BrO3/c1-5-7(9(11)12)3-6(13-2)4-8(5)10/h3-4H,1-2H3,(H,11,12)
InChI Key:
PYVLOORQWWPGCY-UHFFFAOYSA-N
SMILES:
COc1cc(Br)c(c(c1)C(=O)O)C
Properties
Complexity:
195
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
243.974g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
245.072g/mol
Monoisotopic Mass:
243.974g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
46.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
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