5-[3-(propan-2-yl)phenyl]furan-2-carboxylic acid

• ChemBase ID: 246623
• Molecular Formular: C14H14O3
• Molecular Mass: 230.25916
• Monoisotopic Mass: 230.09429431
• SMILES: o1c(ccc1c1cc(C(C)C)ccc1)C(=O)O
• Canonical SMILES: CC(c1cccc(c1)c1ccc(o1)C(=O)O)C
• InChI: InChI=1S/C14H14O3/c1-9(2)10-4-3-5-11(8-10)12-6-7-13(17-12)14(15)16/h3-9H,1-2H3,(H,15,16)
• InChIKey: GEUBXEQMYSSKGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(propan-2-yl)phenyl]furan-2-carboxylic acid
• IUPAC Traditional name: 5-(3-isopropylphenyl)furan-2-carboxylic acid
• Synonyms: 5-[3-(propan-2-yl)phenyl]furan-2-carboxylic acid

Database IDs

• MDL Number: MFCD11208133
• PubChem SID: 164302533
• PubChem CID: 20750189

CALCULATED PROPERTIES

• Acid pKa: 3.1394348
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1693382
• LogD (pH = 7.4): 0.04780857
• Log P: 3.503311
• Molar Refractivity: 64.9096 cm^3
• Polarizability: 25.925976 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84 - 86°C
• Hydrophobicity(logP): 4.586

Product Information

• Purity: 95%