methyl 2,3-dihydroxybenzoate

• ChemBase ID: 287693
• Molecular Formular: C8H8O4
• Molecular Mass: 168.14672
• Monoisotopic Mass: 168.04225874
• SMILES: COC(=O)c1c(O)c(O)ccc1
• Canonical SMILES: COC(=O)c1cccc(c1O)O
• InChI: InChI=1S/C8H8O4/c1-12-8(11)5-3-2-4-6(9)7(5)10/h2-4,9-10H,1H3
• InChIKey: DOAJWTSNTNAEIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,3-dihydroxybenzoate
• IUPAC Traditional name: methyl 2,3-dihydroxybenzoate
• Synonyms: Methyl 2,3-dihydroxybenzoate

Database IDs

• CAS Number: 2411-83-8
• MDL Number: MFCD00039520
• PubChem SID: 180673224
• PubChem CID: 75484

CALCULATED PROPERTIES

• Acid pKa: 9.274587
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0195198
• LogD (pH = 7.4): 2.0138774
• Log P: 2.019592
• Molar Refractivity: 42.0451 cm^3
• Polarizability: 16.024714 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%