3-chloro-5-ethoxy-4-hydroxybenzoic acid

• ChemBase ID: 233166
• Molecular Formular: C9H9ClO4
• Molecular Mass: 216.61836
• Monoisotopic Mass: 216.01893645
• SMILES: c1(c(cc(C(=O)O)cc1OCC)Cl)O
• Canonical SMILES: CCOc1cc(cc(c1O)Cl)C(=O)O
• InChI: InChI=1S/C9H9ClO4/c1-2-14-7-4-5(9(12)13)3-6(10)8(7)11/h3-4,11H,2H2,1H3,(H,12,13)
• InChIKey: AWZRDODNKDGNKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-ethoxy-4-hydroxybenzoic acid
• IUPAC Traditional name: 3-chloro-5-ethoxy-4-hydroxybenzoic acid
• Synonyms: 3-chloro-5-ethoxy-4-hydroxybenzoic acid

Database IDs

• MDL Number: MFCD04635820
• PubChem SID: 164289076
• PubChem CID: 2452065

CALCULATED PROPERTIES

• Acid pKa: 3.9910426
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.61211437
• LogD (pH = 7.4): -1.0543331
• Log P: 2.1304448
• Molar Refractivity: 51.3117 cm^3
• Polarizability: 19.645323 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204 - 206°C
• Hydrophobicity(logP): 2.342

Product Information

• Purity: 95%