2-amino-3,4-dichlorobenzoic acid

• ChemBase ID: 259866
• Molecular Formular: C7H5Cl2NO2
• Molecular Mass: 206.0261
• Monoisotopic Mass: 204.96973377
• SMILES: c1(c(c(c(cc1)Cl)Cl)N)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(c(c1N)Cl)Cl
• InChI: InChI=1S/C7H5Cl2NO2/c8-4-2-1-3(7(11)12)6(10)5(4)9/h1-2H,10H2,(H,11,12)
• InChIKey: LMFCCMCEVBFNHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3,4-dichlorobenzoic acid
• IUPAC Traditional name: 2-amino-3,4-dichlorobenzoic acid
• Synonyms: 2-amino-3,4-dichlorobenzoic acid

Database IDs

• CAS Number: 20776-62-9
• MDL Number: MFCD00078315
• PubChem SID: 164315776
• PubChem CID: 4339585

CALCULATED PROPERTIES

• Acid pKa: 4.520287
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6352898
• LogD (pH = 7.4): -0.13491605
• Log P: 2.6599922
• Molar Refractivity: 47.6242 cm^3
• Polarizability: 17.74076 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 235 - 237°C
• Hydrophobicity(logP): 2.686

Product Information

• Purity: 95%