N-(2,4-dichlorophenyl)acetamide

• ChemBase ID: 73969
• Molecular Formular: C8H7Cl2NO
• Molecular Mass: 204.05328
• Monoisotopic Mass: 202.99046921
• SMILES: N(c1c(cc(cc1)Cl)Cl)C(=O)C
• Canonical SMILES: CC(=O)Nc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C8H7Cl2NO/c1-5(12)11-8-3-2-6(9)4-7(8)10/h2-4H,1H3,(H,11,12)
• InChIKey: GZSGTFDLLISMMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,4-dichlorophenyl)acetamide
• IUPAC Traditional name: 2,4-dichloroacetanilide
• Synonyms: 2',4'-Dichloroacetanilide; 2,4-Dichloroacetanilide; 2',4'-二氯乙酰苯胺

Database IDs

• CAS Number: 6975-29-7
• MDL Number: MFCD00045181
• PubChem SID: 162038888
• PubChem CID: 81459

CALCULATED PROPERTIES

• Acid pKa: 12.849802
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4190454
• LogD (pH = 7.4): 2.419044
• Log P: 2.4190454
• Molar Refractivity: 50.5306 cm^3
• Polarizability: 19.020603 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146-148°C; 146-148°C

Safety Information

• Storage Warning: Irritant
• RTECS: AE1945000
• TSCA Listed: 是

Product Information

• Purity: 98%