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71477-11-7 | Benzoic acid,hydroxy-3,4-dimethyl-, methyl ester (9CI)
CAS No: 71477-11-7 Catalog No: AG005HRE MDL No:
Product Description
Catalog Number:
AG005HRE
Chemical Name:
Benzoic acid,hydroxy-3,4-dimethyl-, methyl ester (9CI)
CAS Number:
71477-11-7
Molecular Formula:
C10H12O3
Molecular Weight:
180.2005
IUPAC Name:
methyl 2-hydroxy-3,4-dimethylbenzoate
InChI:
InChI=1S/C10H12O3/c1-6-4-5-8(10(12)13-3)9(11)7(6)2/h4-5,11H,1-3H3
InChI Key:
HXMXYXKWIPFMAT-UHFFFAOYSA-N
SMILES:
COC(=O)c1ccc(c(c1O)C)C
EC Number:
275-501-2
Properties
Complexity:
191
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
180.079g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
180.203g/mol
Monoisotopic Mass:
180.079g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
46.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7
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