3,4-Bis[(ethoxycarbonyl)oxy]benzoic Acid - CAS 89662-01-1
Catalog: |
BB072543 |
Product Name: |
3,4-Bis[(ethoxycarbonyl)oxy]benzoic Acid |
CAS: |
89662-01-1 |
Synonyms: |
Benzoic acid, 3,4-bis[(ethoxycarbonyl)oxy]-; 3,4-bis(ethoxycarbonyloxy)benzoic acid; 3,4-Bis[(ethoxycarbonyl)oxy]benzoic acid |
IUPAC Name: | 3,4-bis(ethoxycarbonyloxy)benzoic acid |
Molecular Weight: | 298.25 |
Molecular Formula: | C13H14O8 |
Canonical SMILES: | CCOC(=O)OC1=C(C=C(C=C1)C(=O)O)OC(=O)OCC |
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 |
Complexity: | 380 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 298.0688674 |
Formal Charge: | 0 |
Heavy Atom Count: | 21 |
Hydrogen Bond Acceptor Count: | 8 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 298.0688674 |
Rotatable Bond Count: | 9 |
Topological Polar Surface Area: | 108Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.7 |
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