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

• ChemBase ID: 7955
• Molecular Formular: C10H8O3
• Molecular Mass: 176.16872
• Monoisotopic Mass: 176.04734412
• SMILES: c1(oc2c(c1C)cccc2)C(=O)O
• Canonical SMILES: OC(=O)c1oc2c(c1C)cccc2
• InChI: InChI=1S/C10H8O3/c1-6-7-4-2-3-5-8(7)13-9(6)10(11)12/h2-5H,1H3,(H,11,12)
• InChIKey: YMZTUCZCQMQFMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-benzofuran-2-carboxylic acid
• IUPAC Traditional name: 3-methyl-1-benzofuran-2-carboxylic acid
• Synonyms: 3-Methyl-1-benzofuran-2-carboxylic acid; 3-Methylbenzofuran-2-carboxylic acid; 3-Methylbenzo[b]furan-2-carboxylic acid; 3-Methylbenzofuran-2-carboxylic acid; 3-甲基苯并呋喃-2-羧酸

Database IDs

• CAS Number: 24673-56-1
• MDL Number: MFCD00060511
• Beilstein Number: 132104
• PubChem SID: 160971262; 24877763
• PubChem CID: 600591

CALCULATED PROPERTIES

• Acid pKa: 2.9389737
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.2944957
• LogD (pH = 7.4): -1.2580293
• Log P: 2.2233746
• Molar Refractivity: 47.074 cm^3
• Polarizability: 18.802406 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 186-188°C; 192-197°C; 194-197 °C(lit.)

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false; 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C10H8O3

DETAILS

Sigma Aldrich - 530611

Packaging
1 g in glass bottle