2-[4-(propan-2-yl)phenyl]benzoic acid

• ChemBase ID: 52989
• Molecular Formular: C16H16O2
• Molecular Mass: 240.29704
• Monoisotopic Mass: 240.11502975
• SMILES: C(=O)(c1c(cccc1)c1ccc(cc1)C(C)C)O
• Canonical SMILES: CC(c1ccc(cc1)c1ccccc1C(=O)O)C
• InChI: InChI=1S/C16H16O2/c1-11(2)12-7-9-13(10-8-12)14-5-3-4-6-15(14)16(17)18/h3-11H,1-2H3,(H,17,18)
• InChIKey: ZTBDDZNRMUSDEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(propan-2-yl)phenyl]benzoic acid
• IUPAC Traditional name: 2-(4-isopropylphenyl)benzoic acid
• Synonyms: 4-Isopropylbiphenyl-2-carboxylic acid

Database IDs

• CAS Number: 84392-25-6
• MDL Number: MFCD11848834
• PubChem SID: 162057752
• PubChem CID: 13629285

CALCULATED PROPERTIES

• Acid pKa: 3.6849763
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7097428
• LogD (pH = 7.4): 1.2115995
• Log P: 4.523063
• Molar Refractivity: 72.6412 cm^3
• Polarizability: 29.104057 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%