3-(hydroxymethyl)-1-benzofuran-2-carboxylic acid

• ChemBase ID: 267855
• Molecular Formular: C10H8O4
• Molecular Mass: 192.16812
• Monoisotopic Mass: 192.04225874
• SMILES: c1(c(c2c(o1)cccc2)CO)C(=O)O
• Canonical SMILES: OCc1c(oc2c1cccc2)C(=O)O
• InChI: InChI=1S/C10H8O4/c11-5-7-6-3-1-2-4-8(6)14-9(7)10(12)13/h1-4,11H,5H2,(H,12,13)
• InChIKey: NMPZORNFAZEDNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(hydroxymethyl)-1-benzofuran-2-carboxylic acid
• IUPAC Traditional name: 3-(hydroxymethyl)-1-benzofuran-2-carboxylic acid
• Synonyms: 3-(hydroxymethyl)-1-benzofuran-2-carboxylic acid

Database IDs

• MDL Number: MFCD11213554
• PubChem SID: 164323765
• PubChem CID: 331038

CALCULATED PROPERTIES

• Acid pKa: 3.0545282
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4700289
• LogD (pH = 7.4): -2.5251467
• Log P: 0.94260347
• Molar Refractivity: 48.8487 cm^3
• Polarizability: 19.511473 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153 - 155°C
• Hydrophobicity(logP): 1.107

Product Information

• Purity: 95%