3-chloro-4-ethoxy-5-methoxybenzoic acid

• ChemBase ID: 233990
• Molecular Formular: C10H11ClO4
• Molecular Mass: 230.64494
• Monoisotopic Mass: 230.03458651
• SMILES: c1(c(cc(C(=O)O)cc1OC)Cl)OCC
• Canonical SMILES: CCOc1c(Cl)cc(cc1OC)C(=O)O
• InChI: InChI=1S/C10H11ClO4/c1-3-15-9-7(11)4-6(10(12)13)5-8(9)14-2/h4-5H,3H2,1-2H3,(H,12,13)
• InChIKey: JVMOVETVCDRYIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05739841
• PubChem SID: 164289900
• PubChem CID: 900812

CALCULATED PROPERTIES

• Acid pKa: 3.9753437
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.74317086
• LogD (pH = 7.4): -0.8967023
• Log P: 2.2763388
• Molar Refractivity: 55.794 cm^3
• Polarizability: 21.531494 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116 - 118°C
• Hydrophobicity(logP): 2.695

Product Information

• Purity: 95%