5-amino-2-chlorobenzamide

• ChemBase ID: 123638
• Molecular Formular: C7H7ClN2O
• Molecular Mass: 170.59628
• Monoisotopic Mass: 170.02469053
• SMILES: c1(C(=O)N)c(ccc(c1)N)Cl
• Canonical SMILES: Nc1ccc(c(c1)C(=O)N)Cl
• InChI: InChI=1S/C7H7ClN2O/c8-6-2-1-4(9)3-5(6)7(10)11/h1-3H,9H2,(H2,10,11)
• InChIKey: KBIUWISITKJWTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2-chlorobenzamide
• IUPAC Traditional name: 5-amino-2-chlorobenzamide
• Synonyms: 5-amino-2-chlorobenzamide

Database IDs

• CAS Number: 111362-50-6
• MDL Number: MFCD07787477
• PubChem SID: 162217991
• PubChem CID: 11119642

CALCULATED PROPERTIES

• Acid pKa: 13.249949
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.59849334
• LogD (pH = 7.4): 0.59899896
• Log P: 0.5990048
• Molar Refractivity: 44.6416 cm^3
• Polarizability: 16.222826 Å^3
• Polar Surface Area: 69.11 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153 - 155°C
• Hydrophobicity(logP): -0.221

Product Information

• Purity: 95%