2-(4-ethylphenyl)acetic acid

• ChemBase ID: 57428
• Molecular Formular: C10H12O2
• Molecular Mass: 164.20108
• Monoisotopic Mass: 164.08372962
• SMILES: c1cc(ccc1CC(=O)O)CC
• Canonical SMILES: CCc1ccc(cc1)CC(=O)O
• InChI: InChI=1S/C10H12O2/c1-2-8-3-5-9(6-4-8)7-10(11)12/h3-6H,2,7H2,1H3,(H,11,12)
• InChIKey: QMBLXRHXCGJOGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-ethylphenyl)acetic acid
• IUPAC Traditional name: benzeneacetic acid, 4-ethyl-
• Synonyms: 2-(4-ethylphenyl)acetic acid; (4-Ethylphenyl)acetic acid

Database IDs

• CAS Number: 14387-10-1
• MDL Number: MFCD00605330
• PubChem SID: 162062191
• PubChem CID: 84403

CALCULATED PROPERTIES

• Acid pKa: 4.7481427
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7470489
• LogD (pH = 7.4): -0.02978181
• Log P: 2.5689843
• Molar Refractivity: 47.0078 cm^3
• Polarizability: 18.121248 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.442

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%