2-tert-butylbenzoic acid

• ChemBase ID: 88434
• Molecular Formular: C11H14O2
• Molecular Mass: 178.22766
• Monoisotopic Mass: 178.09937969
• SMILES: O=C(c1c(cccc1)C(C)(C)C)O
• Canonical SMILES: OC(=O)c1ccccc1C(C)(C)C
• InChI: InChI=1S/C11H14O2/c1-11(2,3)9-7-5-4-6-8(9)10(12)13/h4-7H,1-3H3,(H,12,13)
• InChIKey: ZDFKSZDMHJHQHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-tert-butylbenzoic acid
• IUPAC Traditional name: 2-tert-butylbenzoic acid
• Synonyms: 2-(tert-Butyl)benzoic acid; 2-tert-butylbenzoic acid

Database IDs

• CAS Number: 1077-58-3
• MDL Number: MFCD09258829
• PubChem SID: 162075392
• PubChem CID: 136850

CALCULATED PROPERTIES

• Acid pKa: 3.8501022
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5220629
• LogD (pH = 7.4): -0.062769964
• Log P: 3.175885
• Molar Refractivity: 51.9801 cm^3
• Polarizability: 19.93649 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68-69°C
• Hydrophobicity(logP): 3.411

Safety Information

• Storage Warning: Harmful/Irritant

Product Information

• Purity: 95%