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116934-87-3 | 1,4-Benzenedicarboxylic acid, 2-methyl-, 1-methyl ester
CAS No: 116934-87-3 Catalog No: AG000DEI MDL No:MFCD17676540
Product Description
Catalog Number:
AG000DEI
Chemical Name:
1,4-Benzenedicarboxylic acid, 2-methyl-, 1-methyl ester
CAS Number:
116934-87-3
Molecular Formula:
C10H9O4-
Molecular Weight:
193.1761
MDL Number:
MFCD17676540
IUPAC Name:
4-methoxycarbonyl-3-methylbenzoic acid
InChI:
InChI=1S/C10H10O4/c1-6-5-7(9(11)12)3-4-8(6)10(13)14-2/h3-5H,1-2H3,(H,11,12)
InChI Key:
HFCRSABBNBNZNG-UHFFFAOYSA-N
SMILES:
COC(=O)c1ccc(cc1C)C(=O)[O-]
Properties
Complexity:
236
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
194.058g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
194.186g/mol
Monoisotopic Mass:
194.058g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
63.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
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