5-(4-tert-butylphenyl)furan-2-carboxylic acid

• ChemBase ID: 284266
• Molecular Formular: C15H16O3
• Molecular Mass: 244.28574
• Monoisotopic Mass: 244.10994437
• SMILES: o1c(ccc1c1ccc(C(C)(C)C)cc1)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(o1)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C15H16O3/c1-15(2,3)11-6-4-10(5-7-11)12-8-9-13(18-12)14(16)17/h4-9H,1-3H3,(H,16,17)
• InChIKey: ZNNNCGUYJYUOCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-tert-butylphenyl)furan-2-carboxylic acid
• IUPAC Traditional name: 5-(4-tert-butylphenyl)furan-2-carboxylic acid
• Synonyms: 5-(4-tert-butylphenyl)furan-2-carboxylic acid

Database IDs

• MDL Number: MFCD06802768
• PubChem SID: 180669797
• PubChem CID: 15045229

CALCULATED PROPERTIES

• Acid pKa: 3.1401002
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4700055
• LogD (pH = 7.4): 0.34795994
• Log P: 3.803358
• Molar Refractivity: 69.3847 cm^3
• Polarizability: 27.76857 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 213 - 215°C
• Hydrophobicity(logP): 4.985

Product Information

• Purity: 95%