3-tert-butylbenzoic acid

• ChemBase ID: 85676
• Molecular Formular: C11H14O2
• Molecular Mass: 178.22766
• Monoisotopic Mass: 178.09937969
• SMILES: O=C(c1cc(ccc1)C(C)(C)C)O
• Canonical SMILES: OC(=O)c1cccc(c1)C(C)(C)C
• InChI: InChI=1S/C11H14O2/c1-11(2,3)9-6-4-5-8(7-9)10(12)13/h4-7H,1-3H3,(H,12,13)
• InChIKey: PWEJHEZAHNQSHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-tert-butylbenzoic acid
• IUPAC Traditional name: 3-tert-butylbenzoic acid
• Synonyms: 3-(tert-Butyl)benzoic acid; 3-tert-Butyl-benzoic acid

Database IDs

• CAS Number: 7498-54-6
• MDL Number: MFCD01463861
• PubChem SID: 162072792
• PubChem CID: 139037

CALCULATED PROPERTIES

• Acid pKa: 4.0614634
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7253168
• LogD (pH = 7.4): 0.053122927
• Log P: 3.175885
• Molar Refractivity: 51.9801 cm^3
• Polarizability: 19.935272 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129-130°C

Safety Information

• Storage Warning: Harmful/Irritant

Product Information

• Purity: 97%