5-(3-methylphenyl)furan-2-carboxylic acid

• ChemBase ID: 91754
• Molecular Formular: C12H10O3
• Molecular Mass: 202.206
• Monoisotopic Mass: 202.06299418
• SMILES: o1c(ccc1C(=O)O)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1ccc(o1)C(=O)O
• InChI: InChI=1S/C12H10O3/c1-8-3-2-4-9(7-8)10-5-6-11(15-10)12(13)14/h2-7H,1H3,(H,13,14)
• InChIKey: NQJYIMVBENPXIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-methylphenyl)furan-2-carboxylic acid
• IUPAC Traditional name: 5-(3-methylphenyl)furan-2-carboxylic acid
• Synonyms: 5-(3-Methylphenyl)2-furoic acid; 5-(3-methylphenyl)-2-furoic acid

Database IDs

• CAS Number: 400744-57-2
• MDL Number: MFCD04039144
• PubChem SID: 162078453
• PubChem CID: 960142

CALCULATED PROPERTIES

• Acid pKa: 3.1394637
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.43777728
• LogD (pH = 7.4): -0.6837747
• Log P: 2.7717233
• Molar Refractivity: 55.76 cm^3
• Polarizability: 22.240458 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant