5-ethyl-2-hydroxybenzoic acid

• ChemBase ID: 266700
• Molecular Formular: C9H10O3
• Molecular Mass: 166.1739
• Monoisotopic Mass: 166.06299418
• SMILES: c1(C(=O)O)c(ccc(c1)CC)O
• Canonical SMILES: CCc1ccc(c(c1)C(=O)O)O
• InChI: InChI=1S/C9H10O3/c1-2-6-3-4-8(10)7(5-6)9(11)12/h3-5,10H,2H2,1H3,(H,11,12)
• InChIKey: WYIAFSIUYJGIPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-2-hydroxybenzoic acid
• IUPAC Traditional name: 5-ethyl-2-hydroxybenzoic acid
• Synonyms: 5-ethyl-2-hydroxybenzoic acid

Database IDs

• MDL Number: MFCD11203618
• PubChem SID: 164322610
• PubChem CID: 438930

CALCULATED PROPERTIES

• Acid pKa: 2.7813494
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.2782016
• LogD (pH = 7.4): -0.5602234
• Log P: 2.9352534
• Molar Refractivity: 44.9373 cm^3
• Polarizability: 16.883472 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 120°C
• Hydrophobicity(logP): 3.215

Product Information

• Purity: 95%