5-[(4-methylphenyl)methyl]furan-2-carboxylic acid

• ChemBase ID: 37608
• Molecular Formular: C13H12O3
• Molecular Mass: 216.23258
• Monoisotopic Mass: 216.07864424
• SMILES: c1(oc(cc1)Cc1ccc(cc1)C)C(=O)O
• Canonical SMILES: Cc1ccc(cc1)Cc1ccc(o1)C(=O)O
• InChI: InChI=1S/C13H12O3/c1-9-2-4-10(5-3-9)8-11-6-7-12(16-11)13(14)15/h2-7H,8H2,1H3,(H,14,15)
• InChIKey: ZKUZBZHMUKAZDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4-methylphenyl)methyl]furan-2-carboxylic acid
• IUPAC Traditional name: 5-[(4-methylphenyl)methyl]furan-2-carboxylic acid
• Synonyms: 5-(4-Methylbenzyl)-2-furoic acid

Database IDs

• CAS Number: 4664-45-3
• MDL Number: MFCD02320581
• PubChem SID: 161000915
• PubChem CID: 16637570

CALCULATED PROPERTIES

• Acid pKa: 3.150438
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.73667616
• LogD (pH = 7.4): -0.3933765
• Log P: 3.0603845
• Molar Refractivity: 60.515 cm^3
• Polarizability: 22.652021 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false