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89662-01-1 | Benzoic acid, 3,4-bis[(ethoxycarbonyl)oxy]-
CAS No: 89662-01-1 Catalog No: AG0044VR MDL No:
Product Description
Catalog Number:
AG0044VR
Chemical Name:
Benzoic acid, 3,4-bis[(ethoxycarbonyl)oxy]-
CAS Number:
89662-01-1
Molecular Formula:
C13H14O8
Molecular Weight:
298.2455
IUPAC Name:
3,4-bis(ethoxycarbonyloxy)benzoic acid
InChI:
InChI=1S/C13H14O8/c1-3-18-12(16)20-9-6-5-8(11(14)15)7-10(9)21-13(17)19-4-2/h5-7H,3-4H2,1-2H3,(H,14,15)
InChI Key:
DHHVLIHNTRXLKE-UHFFFAOYSA-N
SMILES:
CCOC(=O)Oc1cc(ccc1OC(=O)OCC)C(=O)O
Properties
Complexity:
380
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
298.069g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
298.247g/mol
Monoisotopic Mass:
298.069g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
108A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7
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