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113520-28-8 | 1,3-Benzenediacetic acid, 1-ethyl ester
CAS No: 113520-28-8 Catalog No: AG0008VP MDL No:
Product Description
Catalog Number:
AG0008VP
Chemical Name:
1,3-Benzenediacetic acid, 1-ethyl ester
CAS Number:
113520-28-8
Molecular Formula:
C12H13O4-
Molecular Weight:
221.2292
IUPAC Name:
2-[3-(2-ethoxy-2-oxoethyl)phenyl]acetate
InChI:
InChI=1S/C12H14O4/c1-2-16-12(15)8-10-5-3-4-9(6-10)7-11(13)14/h3-6H,2,7-8H2,1H3,(H,13,14)/p-1
InChI Key:
BHGFHTPCVUDLDS-UHFFFAOYSA-M
SMILES:
CCOC(=O)Cc1cccc(c1)CC(=O)[O-]
EC Number:
601-261-9
Properties
Complexity:
244
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
221.081g/mol
Formal Charge:
-1
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
221.232g/mol
Monoisotopic Mass:
221.081g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
66.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4
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