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13979-62-9 | Benzoic acid, 3-bromo-5-methoxy-2-methyl-, methyl ester
CAS No: 13979-62-9 Catalog No: AG001BQ4 MDL No:
Product Description
Catalog Number:
AG001BQ4
Chemical Name:
Benzoic acid, 3-bromo-5-methoxy-2-methyl-, methyl ester
CAS Number:
13979-62-9
Molecular Formula:
C10H11BrO3
Molecular Weight:
259.0965
IUPAC Name:
methyl 3-bromo-5-methoxy-2-methylbenzoate
InChI:
InChI=1S/C10H11BrO3/c1-6-8(10(12)14-3)4-7(13-2)5-9(6)11/h4-5H,1-3H3
InChI Key:
YPNJZPSNMSKZSA-UHFFFAOYSA-N
SMILES:
COc1cc(Br)c(c(c1)C(=O)OC)C
Properties
Complexity:
208
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
257.989g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
259.099g/mol
Monoisotopic Mass:
257.989g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
35.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.8
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