2-(5-methylfuran-2-yl)benzoic acid

• ChemBase ID: 91733
• Molecular Formular: C12H10O3
• Molecular Mass: 202.206
• Monoisotopic Mass: 202.06299418
• SMILES: o1c(ccc1C)c1c(cccc1)C(=O)O
• Canonical SMILES: Cc1ccc(o1)c1ccccc1C(=O)O
• InChI: InChI=1S/C12H10O3/c1-8-6-7-11(15-8)9-4-2-3-5-10(9)12(13)14/h2-7H,1H3,(H,13,14)
• InChIKey: NZZBFUOEILKXDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-methylfuran-2-yl)benzoic acid
• IUPAC Traditional name: 2-(5-methylfuran-2-yl)benzoic acid
• Synonyms: 2-(5-Methylfur-2-yl)benzoic acid

Database IDs

• CAS Number: 159448-55-2
• MDL Number: MFCD04039128
• PubChem SID: 162078432
• PubChem CID: 4321318

CALCULATED PROPERTIES

• Acid pKa: 3.3348973
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.3881729
• LogD (pH = 7.4): -0.88061047
• Log P: 2.537862
• Molar Refractivity: 55.991 cm^3
• Polarizability: 22.234253 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant