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1818-05-9 | 1,4-Benzenedicarboxylic acid, 1-propyl ester
CAS No: 1818-05-9 Catalog No: AG00234I MDL No:
Product Description
Catalog Number:
AG00234I
Chemical Name:
1,4-Benzenedicarboxylic acid, 1-propyl ester
CAS Number:
1818-05-9
Molecular Formula:
C11H11O4-
Molecular Weight:
207.2026
IUPAC Name:
4-propoxycarbonylbenzoate
InChI:
InChI=1S/C11H12O4/c1-2-7-15-11(14)9-5-3-8(4-6-9)10(12)13/h3-6H,2,7H2,1H3,(H,12,13)/p-1
InChI Key:
XHLATTBMSGXSFT-UHFFFAOYSA-M
SMILES:
CCCOC(=O)c1ccc(cc1)C(=O)[O-]
Properties
Complexity:
223
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:
3.6
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