ethyl 2,3-dihydroxybenzoate

• ChemBase ID: 83190
• Molecular Formular: C9H10O4
• Molecular Mass: 182.1733
• Monoisotopic Mass: 182.0579088
• SMILES: O=C(c1cccc(c1O)O)OCC
• Canonical SMILES: CCOC(=O)c1cccc(c1O)O
• InChI: InChI=1S/C9H10O4/c1-2-13-9(12)6-4-3-5-7(10)8(6)11/h3-5,10-11H,2H2,1H3
• InChIKey: RHMQSXRCGOZYND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2,3-dihydroxybenzoate
• IUPAC Traditional name: ethyl 2,3-dihydroxybenzoate
• Synonyms: 3-(Ethoxycarbonyl)benzene-1,2-diol; 3-(Ethoxycarbonyl)catechol; Ethyl 2,3-dihydroxybenzoate

Database IDs

• CAS Number: 3943-73-5
• MDL Number: MFCD03644149
• PubChem SID: 162070309
• PubChem CID: 2779843

CALCULATED PROPERTIES

• Acid pKa: 9.273352
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3763275
• LogD (pH = 7.4): 2.3706691
• Log P: 2.3764
• Molar Refractivity: 46.7937 cm^3
• Polarizability: 17.850523 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%