4-amino-5-chloro-2-ethoxybenzoic acid

• ChemBase ID: 797451
• Molecular Formular: C9H10ClNO3
• Molecular Mass: 215.6336
• Monoisotopic Mass: 215.03492087
• SMILES: c1(C(=O)O)c(cc(c(c1)Cl)N)OCC
• Canonical SMILES: CCOc1cc(N)c(cc1C(=O)O)Cl
• InChI: InChI=1S/C9H10ClNO3/c1-2-14-8-4-7(11)6(10)3-5(8)9(12)13/h3-4H,2,11H2,1H3,(H,12,13)
• InChIKey: XWGYOMHQGQZRLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-5-chloro-2-ethoxybenzoic acid
• IUPAC Traditional name: 4-amino-5-chloro-2-ethoxybenzoic acid
• Synonyms: 4-AMino-5-chloro-2-ethoxybenzoic acid

Database IDs

• CAS Number: 108282-38-8

CALCULATED PROPERTIES

• Acid pKa: 4.2194324
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.30284595
• LogD (pH = 7.4): -1.416393
• Log P: 1.6050842
• Molar Refractivity: 54.0312 cm^3
• Polarizability: 20.119484 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%