4-(5-methylfuran-2-yl)benzoic acid

• ChemBase ID: 91737
• Molecular Formular: C12H10O3
• Molecular Mass: 202.206
• Monoisotopic Mass: 202.06299418
• SMILES: o1c(ccc1C)c1ccc(cc1)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(cc1)c1ccc(o1)C
• InChI: InChI=1S/C12H10O3/c1-8-2-7-11(15-8)9-3-5-10(6-4-9)12(13)14/h2-7H,1H3,(H,13,14)
• InChIKey: SAQVRALSKGWXQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-methylfuran-2-yl)benzoic acid
• IUPAC Traditional name: 4-(5-methylfuran-2-yl)benzoic acid
• Synonyms: 4-(5-Methyl-2-furyl)benzoic acid

Database IDs

• CAS Number: 53782-63-1
• MDL Number: MFCD03032492
• PubChem SID: 162078436
• PubChem CID: 4202657

CALCULATED PROPERTIES

• Acid pKa: 3.9063184
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9382562
• LogD (pH = 7.4): -0.67245346
• Log P: 2.537862
• Molar Refractivity: 55.991 cm^3
• Polarizability: 22.229408 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant