3-(propan-2-yl)benzoic acid

• ChemBase ID: 76931
• Molecular Formular: C10H12O2
• Molecular Mass: 164.20108
• Monoisotopic Mass: 164.08372962
• SMILES: O=C(c1cc(ccc1)C(C)C)O
• Canonical SMILES: CC(c1cccc(c1)C(=O)O)C
• InChI: InChI=1S/C10H12O2/c1-7(2)8-4-3-5-9(6-8)10(11)12/h3-7H,1-2H3,(H,11,12)
• InChIKey: DLYVSJDCQZVKMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(propan-2-yl)benzoic acid
• IUPAC Traditional name: 3-isopropylbenzoic acid
• Synonyms: 3-(Prop-2-yl)benzoic acid; 1-Carboxy-3-isopropylbenzene; 3-Isopropylbenzoic acid

Database IDs

• CAS Number: 5651-47-8
• MDL Number: MFCD09038906
• PubChem SID: 162041830
• PubChem CID: 138552

CALCULATED PROPERTIES

• Acid pKa: 4.0664706
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4300596
• LogD (pH = 7.4): -0.24387452
• Log P: 2.8758378
• Molar Refractivity: 47.505 cm^3
• Polarizability: 18.09442 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%; 97%