2-amino-4,6-dichlorobenzoic acid

• ChemBase ID: 294182
• Molecular Formular: C7H5Cl2NO2
• Molecular Mass: 206.0261
• Monoisotopic Mass: 204.96973377
• SMILES: Nc1cc(Cl)cc(Cl)c1C(=O)O
• Canonical SMILES: Clc1cc(N)c(c(c1)Cl)C(=O)O
• InChI: InChI=1S/C7H5Cl2NO2/c8-3-1-4(9)6(7(11)12)5(10)2-3/h1-2H,10H2,(H,11,12)
• InChIKey: VNOYJBSEORILIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4,6-dichlorobenzoic acid
• IUPAC Traditional name: 2-amino-4,6-dichlorobenzoic acid
• Synonyms: 2-Amino-4,6-dichlorobenzoic acid

Database IDs

• CAS Number: 20776-63-0
• MDL Number: MFCD03618451
• PubChem SID: 180679713
• PubChem CID: 290498

CALCULATED PROPERTIES

• Acid pKa: 3.7885578
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.88739866
• LogD (pH = 7.4): -0.6338945
• Log P: 2.6599922
• Molar Refractivity: 47.6242 cm^3
• Polarizability: 17.730742 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%