5-methyl-1-benzofuran-2-carboxylic acid

• ChemBase ID: 116547
• Molecular Formular: C10H8O3
• Molecular Mass: 176.16872
• Monoisotopic Mass: 176.04734412
• SMILES: c1(oc2c(c1)cc(cc2)C)C(=O)O
• Canonical SMILES: Cc1ccc2c(c1)cc(o2)C(=O)O
• InChI: InChI=1S/C10H8O3/c1-6-2-3-8-7(4-6)5-9(13-8)10(11)12/h2-5H,1H3,(H,11,12)
• InChIKey: RNTYTQILDXWFLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1-benzofuran-2-carboxylic acid
• IUPAC Traditional name: 5-methyl-1-benzofuran-2-carboxylic acid
• Synonyms: 5-Methyl-1-benzofuran-2-carboxylic acid

Database IDs

• CAS Number: 10242-09-8
• MDL Number: MFCD03167985
• PubChem SID: 162102340
• PubChem CID: 932007

CALCULATED PROPERTIES

• Acid pKa: 3.1018622
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.14553061
• LogD (pH = 7.4): -1.2378008
• Log P: 2.2233746
• Molar Refractivity: 47.074 cm^3
• Polarizability: 18.801353 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 243 - 245°C
• Partition Coefficient: 1.883
• Hydrophobicity(logP): 2.944

Product Information

• Purity: 95%; 95+%