N-(2,2-dichloroethenyl)-4-fluorobenzamide

• ChemBase ID: 266674
• Molecular Formular: C9H6Cl2FNO
• Molecular Mass: 234.0544432
• Monoisotopic Mass: 232.9810474
• SMILES: C(=O)(NC=C(Cl)Cl)c1ccc(cc1)F
• Canonical SMILES: O=C(c1ccc(cc1)F)NC=C(Cl)Cl
• InChI: InChI=1S/C9H6Cl2FNO/c10-8(11)5-13-9(14)6-1-3-7(12)4-2-6/h1-5H,(H,13,14)
• InChIKey: VAVBPANCUOAKPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,2-dichloroethenyl)-4-fluorobenzamide
• IUPAC Traditional name: N-(2,2-dichloroethenyl)-4-fluorobenzamide
• Synonyms: N-(2,2-dichloroethenyl)-4-fluorobenzamide

Database IDs

• MDL Number: MFCD01409258
• PubChem SID: 164322584
• PubChem CID: 11149000

CALCULATED PROPERTIES

• Acid pKa: 13.126364
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.449267
• LogD (pH = 7.4): 2.4492662
• Log P: 2.449267
• Molar Refractivity: 64.3413 cm^3
• Polarizability: 20.124086 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69 - 71°C
• Hydrophobicity(logP): 2.957

Product Information

• Purity: 95%