2-chloro-N-(5-chloro-2-fluorophenyl)acetamide

• ChemBase ID: 237143
• Molecular Formular: C8H6Cl2FNO
• Molecular Mass: 222.0437432
• Monoisotopic Mass: 220.9810474
• SMILES: c1(NC(=O)CCl)cc(ccc1F)Cl
• Canonical SMILES: ClCC(=O)Nc1cc(Cl)ccc1F
• InChI: InChI=1S/C8H6Cl2FNO/c9-4-8(13)12-7-3-5(10)1-2-6(7)11/h1-3H,4H2,(H,12,13)
• InChIKey: RXESGMAGKJETDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(5-chloro-2-fluorophenyl)acetamide
• IUPAC Traditional name: 2-chloro-N-(5-chloro-2-fluorophenyl)acetamide
• Synonyms: 2-chloro-N-(5-chloro-2-fluorophenyl)acetamide

Database IDs

• MDL Number: MFCD06655065
• PubChem SID: 164293053
• PubChem CID: 3795227

CALCULATED PROPERTIES

• Acid pKa: 11.40173
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4950461
• LogD (pH = 7.4): 2.4950056
• Log P: 2.4950466
• Molar Refractivity: 50.6954 cm^3
• Polarizability: 18.762815 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 2.378

Product Information

• Purity: 95%