3-ethoxy-4-hydroxybenzoic acid

• ChemBase ID: 31271
• Molecular Formular: C9H10O4
• Molecular Mass: 182.1733
• Monoisotopic Mass: 182.0579088
• SMILES: C(=O)(c1cc(c(cc1)O)OCC)O
• Canonical SMILES: CCOc1cc(ccc1O)C(=O)O
• InChI: InChI=1S/C9H10O4/c1-2-13-8-5-6(9(11)12)3-4-7(8)10/h3-5,10H,2H2,1H3,(H,11,12)
• InChIKey: QFDSMZGWVHEDHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethoxy-4-hydroxybenzoic acid
• IUPAC Traditional name: 3-ethoxy-4-hydroxybenzoic acid
• Synonyms: 3-Ethoxy-4-hydroxy-benzoic acid

Database IDs

• CAS Number: 5438-38-0
• MDL Number: MFCD06203134
• PubChem SID: 160994578
• PubChem CID: 95085

CALCULATED PROPERTIES

• Acid pKa: 4.154659
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.1647043
• LogD (pH = 7.4): -1.5381552
• Log P: 1.5264001
• Molar Refractivity: 46.5069 cm^3
• Polarizability: 17.675175 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false