3-ethyl-2-hydroxybenzoic acid

• ChemBase ID: 259936
• Molecular Formular: C9H10O3
• Molecular Mass: 166.1739
• Monoisotopic Mass: 166.06299418
• SMILES: c1(c(c(ccc1)CC)O)C(=O)O
• Canonical SMILES: CCc1cccc(c1O)C(=O)O
• InChI: InChI=1S/C9H10O3/c1-2-6-4-3-5-7(8(6)10)9(11)12/h3-5,10H,2H2,1H3,(H,11,12)
• InChIKey: ZTGYRAPTDJTYGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-2-hydroxybenzoic acid
• IUPAC Traditional name: 3-ethyl-2-hydroxybenzoic acid
• Synonyms: 3-ethyl-2-hydroxybenzoic acid

Database IDs

• MDL Number: MFCD11203612
• PubChem SID: 164315846
• PubChem CID: 348692

CALCULATED PROPERTIES

• Acid pKa: 2.7906141
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.28621945
• LogD (pH = 7.4): -0.55951905
• Log P: 2.9352534
• Molar Refractivity: 44.9373 cm^3
• Polarizability: 16.884897 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.165

Product Information

• Purity: 95%