4-amino-2-chlorobenzamide

• ChemBase ID: 123483
• Molecular Formular: C7H7ClN2O
• Molecular Mass: 170.59628
• Monoisotopic Mass: 170.02469053
• SMILES: c1(c(cc(cc1)N)Cl)C(=O)N
• Canonical SMILES: Nc1ccc(c(c1)Cl)C(=O)N
• InChI: InChI=1S/C7H7ClN2O/c8-6-3-4(9)1-2-5(6)7(10)11/h1-3H,9H2,(H2,10,11)
• InChIKey: XTCHLLLRWDYHRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2-chlorobenzamide
• IUPAC Traditional name: 4-amino-2-chlorobenzamide
• Synonyms: 4-amino-2-chlorobenzamide; 4-Amino-2-chlorobenzamide

Database IDs

• CAS Number: 211374-81-1
• MDL Number: MFCD09043062
• PubChem SID: 162217836
• PubChem CID: 11435193

CALCULATED PROPERTIES

• Acid pKa: 13.890718
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.5983789
• LogD (pH = 7.4): 0.59899706
• Log P: 0.5990048
• Molar Refractivity: 44.6416 cm^3
• Polarizability: 16.23364 Å^3
• Polar Surface Area: 69.11 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163 - 165°C
• Hydrophobicity(logP): -0.341

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C7H7ClN2O

DETAILS

Sigma Aldrich - CBR00399

Other Notes
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Legal Information
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