N-(3,4-dichlorophenyl)acetamide

• ChemBase ID: 42572
• Molecular Formular: C8H7Cl2NO
• Molecular Mass: 204.05328
• Monoisotopic Mass: 202.99046921
• SMILES: c1(cc(NC(=O)C)ccc1Cl)Cl
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C8H7Cl2NO/c1-5(12)11-6-2-3-7(9)8(10)4-6/h2-4H,1H3,(H,11,12)
• InChIKey: SCYGGCAQZFJGRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dichlorophenyl)acetamide
• IUPAC Traditional name: N-(3,4-dichlorophenyl)acetamide
• Synonyms: N-(3,4-Dichlorophenyl)acetamide; N-(3,4-Dichlorophenyl)acetamide; 3',4'-Dichloroacetanilide

Database IDs

• CAS Number: 31620-87-8; 2150-93-8
• MDL Number: MFCD00018148
• PubChem SID: 162047335
• PubChem CID: 16530

CALCULATED PROPERTIES

• Acid pKa: 14.049704
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4190454
• LogD (pH = 7.4): 2.4190454
• Log P: 2.4190454
• Molar Refractivity: 50.5306 cm^3
• Polarizability: 19.036282 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121 - 124 °C; 121-124°C

Safety Information

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

Product Information

• Purity: >95%