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124038-37-5 | Benzoic acid, 3-(2-oxoethyl)-, methyl ester
CAS No: 124038-37-5 Catalog No: AG000LG3 MDL No:
Product Description
Catalog Number:
AG000LG3
Chemical Name:
Benzoic acid, 3-(2-oxoethyl)-, methyl ester
CAS Number:
124038-37-5
Molecular Formula:
C10H10O3
Molecular Weight:
178.1846
IUPAC Name:
methyl 3-(2-oxoethyl)benzoate
InChI:
InChI=1S/C10H10O3/c1-13-10(12)9-4-2-3-8(7-9)5-6-11/h2-4,6-7H,5H2,1H3
InChI Key:
ZECXBDQLXINILP-UHFFFAOYSA-N
SMILES:
O=CCc1cccc(c1)C(=O)OC
Properties
Complexity:
189
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
178.063g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
178.187g/mol
Monoisotopic Mass:
178.063g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
43.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.8
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