2-(4-tert-butylphenyl)acetic acid

• ChemBase ID: 32152
• Molecular Formular: C12H16O2
• Molecular Mass: 192.25424
• Monoisotopic Mass: 192.11502975
• SMILES: c1(ccc(cc1)C(C)(C)C)CC(=O)O
• Canonical SMILES: OC(=O)Cc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C12H16O2/c1-12(2,3)10-6-4-9(5-7-10)8-11(13)14/h4-7H,8H2,1-3H3,(H,13,14)
• InChIKey: RUAYXHSDAMWEDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-tert-butylphenyl)acetic acid
• IUPAC Traditional name: (4-tert-butylphenyl)acetic acid
• Synonyms: 4-tert-Butylphenylacetic acid; 4-(tert-Butyl)phenylacetic acid 97+%; 2-(4-tert-butylphenyl)acetic acid

Database IDs

• CAS Number: 32857-63-9
• MDL Number: MFCD00082593
• PubChem SID: 160995459
• PubChem CID: 118343

CALCULATED PROPERTIES

• Acid pKa: 4.838151
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4091973
• LogD (pH = 7.4): 0.63745016
• Log P: 3.1560504
• Molar Refractivity: 56.0315 cm^3
• Polarizability: 21.803997 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77 - 78°C; 77-78°C
• Hydrophobicity(logP): 3.24

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 98%