5-benzylfuran-2-carboxylic acid

• ChemBase ID: 72219
• Molecular Formular: C12H10O3
• Molecular Mass: 202.206
• Monoisotopic Mass: 202.06299418
• SMILES: c1(oc(cc1)Cc1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(o1)Cc1ccccc1
• InChI: InChI=1S/C12H10O3/c13-12(14)11-7-6-10(15-11)8-9-4-2-1-3-5-9/h1-7H,8H2,(H,13,14)
• InChIKey: OYAHUAHATRUQAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-benzylfuran-2-carboxylic acid
• IUPAC Traditional name: 5-benzylfuran-2-carboxylic acid
• Synonyms: 5-Benzyl-2-furoic acid; 5-benzylfuran-2-carboxylic acid

Database IDs

• CAS Number: 1917-16-4
• PubChem SID: 162037327
• PubChem CID: 2832252

CALCULATED PROPERTIES

• Acid pKa: 3.1504128
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.22323127
• LogD (pH = 7.4): -0.90680194
• Log P: 2.546963
• Molar Refractivity: 55.4738 cm^3
• Polarizability: 20.891161 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT