6-hydroxy-2-methyl-1-benzofuran-3-carboxylic acid

• ChemBase ID: 796378
• Molecular Formular: C10H8O4
• Molecular Mass: 192.16812
• Monoisotopic Mass: 192.04225874
• SMILES: o1c(c(c2ccc(cc12)O)C(=O)O)C
• Canonical SMILES: Oc1ccc2c(c1)oc(c2C(=O)O)C
• InChI: InChI=1S/C10H8O4/c1-5-9(10(12)13)7-3-2-6(11)4-8(7)14-5/h2-4,11H,1H3,(H,12,13)
• InChIKey: JVELFLPOFDICQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hydroxy-2-methyl-1-benzofuran-3-carboxylic acid
• IUPAC Traditional name: 6-hydroxy-2-methyl-1-benzofuran-3-carboxylic acid
• Synonyms: 6-Hydroxy-2-Methylbenzofuran-3-carboxylic acid

Database IDs

• CAS Number: 854515-52-9

CALCULATED PROPERTIES

• Acid pKa: 4.0849824
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.25776884
• LogD (pH = 7.4): -1.4302474
• Log P: 1.6859481
• Molar Refractivity: 49.2859 cm^3
• Polarizability: 19.420486 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%