6-amino-2,3-dichlorobenzoic acid

• ChemBase ID: 812587
• Molecular Formular: C7H5Cl2NO2
• Molecular Mass: 206.0261
• Monoisotopic Mass: 204.96973377
• SMILES: c1(C(=O)O)c(ccc(c1Cl)Cl)N
• Canonical SMILES: OC(=O)c1c(N)ccc(c1Cl)Cl
• InChI: InChI=1S/C7H5Cl2NO2/c8-3-1-2-4(10)5(6(3)9)7(11)12/h1-2H,10H2,(H,11,12)
• InChIKey: SRTBBLNAKMLZTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-2,3-dichlorobenzoic acid
• IUPAC Traditional name: 6-amino-2,3-dichlorobenzoic acid
• Synonyms: 2-AMINO-5,6-DICHLOROBENZOIC ACID

Database IDs

• CAS Number: 20776-60-7

CALCULATED PROPERTIES

• Acid pKa: 3.7005663
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.72875917
• LogD (pH = 7.4): -0.69507027
• Log P: 2.6599922
• Molar Refractivity: 47.6242 cm^3
• Polarizability: 17.740456 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%