5-amino-2,3-dichlorobenzoic acid

• ChemBase ID: 285671
• Molecular Formular: C7H5Cl2NO2
• Molecular Mass: 206.0261
• Monoisotopic Mass: 204.96973377
• SMILES: c1(c(c(cc(c1)N)Cl)Cl)C(=O)O
• Canonical SMILES: Nc1cc(Cl)c(c(c1)C(=O)O)Cl
• InChI: InChI=1S/C7H5Cl2NO2/c8-5-2-3(10)1-4(6(5)9)7(11)12/h1-2H,10H2,(H,11,12)
• InChIKey: RYCVUGZLAQJJLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2,3-dichlorobenzoic acid
• IUPAC Traditional name: 5-amino-2,3-dichlorobenzoic acid
• Synonyms: 5-amino-2,3-dichlorobenzoic acid

Database IDs

• MDL Number: MFCD08059135
• PubChem SID: 180671202
• PubChem CID: 20315942

CALCULATED PROPERTIES

• Acid pKa: 3.6390867
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.11041173
• LogD (pH = 7.4): -1.3343769
• Log P: 1.8358752
• Molar Refractivity: 47.6242 cm^3
• Polarizability: 17.74052 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): 1.856

Product Information

• Purity: 95%