2-(3-ethylphenyl)acetic acid

• ChemBase ID: 241621
• Molecular Formular: C10H12O2
• Molecular Mass: 164.20108
• Monoisotopic Mass: 164.08372962
• SMILES: C(=O)(Cc1cc(ccc1)CC)O
• Canonical SMILES: CCc1cccc(c1)CC(=O)O
• InChI: InChI=1S/C10H12O2/c1-2-8-4-3-5-9(6-8)7-10(11)12/h3-6H,2,7H2,1H3,(H,11,12)
• InChIKey: GJMPAFQIQOEENG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-ethylphenyl)acetic acid
• IUPAC Traditional name: (3-ethylphenyl)acetic acid
• Synonyms: 2-(3-ethylphenyl)acetic acid

Database IDs

• MDL Number: MFCD09925060
• PubChem SID: 164297531
• PubChem CID: 21649183

CALCULATED PROPERTIES

• Acid pKa: 4.7486644
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7474914
• LogD (pH = 7.4): -0.02932206
• Log P: 2.5689843
• Molar Refractivity: 47.0078 cm^3
• Polarizability: 18.121279 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58 - 60°C
• Hydrophobicity(logP): 2.442

Product Information

• Purity: 95%