4-ethyl-3-hydroxybenzoic acid

• ChemBase ID: 294144
• Molecular Formular: C9H10O3
• Molecular Mass: 166.1739
• Monoisotopic Mass: 166.06299418
• SMILES: O=C(O)c1ccc(CC)c(O)c1
• Canonical SMILES: CCc1ccc(cc1O)C(=O)O
• InChI: InChI=1S/C9H10O3/c1-2-6-3-4-7(9(11)12)5-8(6)10/h3-5,10H,2H2,1H3,(H,11,12)
• InChIKey: ZRMANCODDGUNJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-3-hydroxybenzoic acid
• IUPAC Traditional name: 4-ethyl-3-hydroxybenzoic acid
• Synonyms: 4-Ethyl-3-hydroxybenzoic acid

Database IDs

• CAS Number: 100523-85-1
• PubChem SID: 180679675
• PubChem CID: 21506442

CALCULATED PROPERTIES

• Acid pKa: 4.04796
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8217399
• LogD (pH = 7.4): -0.8472932
• Log P: 2.2852535
• Molar Refractivity: 44.9373 cm^3
• Polarizability: 16.882818 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%