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113520-36-8 | 1,4-Benzenediacetic acid, 4-ethyl ester
CAS No: 113520-36-8 Catalog No: AG0008VO MDL No:
Product Description
Catalog Number:
AG0008VO
Chemical Name:
1,4-Benzenediacetic acid, 4-ethyl ester
CAS Number:
113520-36-8
Molecular Formula:
C12H13O4-
Molecular Weight:
221.2292
IUPAC Name:
2-[4-(2-ethoxy-2-oxoethyl)phenyl]acetic acid
InChI:
InChI=1S/C12H14O4/c1-2-16-12(15)8-10-5-3-9(4-6-10)7-11(13)14/h3-6H,2,7-8H2,1H3,(H,13,14)
InChI Key:
YFPODNJJKNPQDP-UHFFFAOYSA-N
SMILES:
CCOC(=O)Cc1ccc(cc1)CC(=O)[O-]
Properties
Complexity:
241
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
222.089g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
222.24g/mol
Monoisotopic Mass:
222.089g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
63.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
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