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72686-08-9 | 1,2-Benzenediacetic acid, monomethyl ester
CAS No: 72686-08-9 Catalog No: AG005FNE MDL No:
Product Description
Catalog Number:
AG005FNE
Chemical Name:
1,2-Benzenediacetic acid, monomethyl ester
CAS Number:
72686-08-9
Molecular Formula:
C11H11O4-
Molecular Weight:
207.2026
IUPAC Name:
2-[2-(2-methoxy-2-oxoethyl)phenyl]acetate
InChI:
InChI=1S/C11H12O4/c1-15-11(14)7-9-5-3-2-4-8(9)6-10(12)13/h2-5H,6-7H2,1H3,(H,12,13)/p-1
InChI Key:
NICQUKBQRACATO-UHFFFAOYSA-M
SMILES:
COC(=O)Cc1ccccc1CC(=O)[O-]
Properties
Complexity:
231
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
207.066g/mol
Formal Charge:
-1
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
207.205g/mol
Monoisotopic Mass:
207.066g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
66.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
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