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114973-01-2 | Benzoic acid, 6-(bromomethyl)-2-hydroxy-4-methoxy-3-methyl-, methyl ester
CAS No: 114973-01-2 Catalog No: AG000FIN MDL No:
Product Description
Catalog Number:
AG000FIN
Chemical Name:
Benzoic acid, 6-(bromomethyl)-2-hydroxy-4-methoxy-3-methyl-, methyl ester
CAS Number:
114973-01-2
Molecular Formula:
C11H13BrO4
Molecular Weight:
289.1225
IUPAC Name:
methyl 6-(bromomethyl)-2-hydroxy-4-methoxy-3-methylbenzoate
InChI:
InChI=1S/C11H13BrO4/c1-6-8(15-2)4-7(5-12)9(10(6)13)11(14)16-3/h4,13H,5H2,1-3H3
InChI Key:
JKDIFVPWBPFFLP-UHFFFAOYSA-N
SMILES:
COC(=O)c1c(CBr)cc(c(c1O)C)OC
Properties
Complexity:
246
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
288g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
289.125g/mol
Monoisotopic Mass:
288g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
55.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9
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