2-chloro-N-(3-chlorophenyl)acetamide

• ChemBase ID: 26902
• Molecular Formular: C8H7Cl2NO
• Molecular Mass: 204.05328
• Monoisotopic Mass: 202.99046921
• SMILES: C(=O)(Nc1cc(Cl)ccc1)CCl
• Canonical SMILES: ClCC(=O)Nc1cccc(c1)Cl
• InChI: InChI=1S/C8H7Cl2NO/c9-5-8(12)11-7-3-1-2-6(10)4-7/h1-4H,5H2,(H,11,12)
• InChIKey: KNVBYGNINQITJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(3-chlorophenyl)acetamide
• IUPAC Traditional name: 2,5-dichloroacetanilide
• Synonyms: 2,3'-Dichloroacetanilide; 2-Chloro-N-(3-chlorophenyl)acetamide; 3-Chloro-N-(chloroacetyl)aniline; 2-Chloro-N-(3-chlorophenyl)acetamide

Database IDs

• CAS Number: 2564-05-8
• MDL Number: MFCD00018896
• PubChem SID: 160990209
• PubChem CID: 137639

CALCULATED PROPERTIES

• Acid pKa: 13.190448
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3523448
• LogD (pH = 7.4): 2.352344
• Log P: 2.3523448
• Molar Refractivity: 50.479 cm^3
• Polarizability: 18.964903 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101 - 102 °C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 97%