3-bromo-N-(2,2-dichloroethenyl)benzamide

• ChemBase ID: 267093
• Molecular Formular: C9H6BrCl2NO
• Molecular Mass: 294.96004
• Monoisotopic Mass: 292.90098118
• SMILES: C(=O)(NC=C(Cl)Cl)c1cc(Br)ccc1
• Canonical SMILES: ClC(=CNC(=O)c1cccc(c1)Br)Cl
• InChI: InChI=1S/C9H6BrCl2NO/c10-7-3-1-2-6(4-7)9(14)13-5-8(11)12/h1-5H,(H,13,14)
• InChIKey: UXMWWSHTNVXQBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-N-(2,2-dichloroethenyl)benzamide
• IUPAC Traditional name: 3-bromo-N-(2,2-dichloroethenyl)benzamide
• Synonyms: 3-bromo-N-(2,2-dichloroethenyl)benzamide

Database IDs

• MDL Number: MFCD16547535
• PubChem SID: 164323003
• PubChem CID: 47002930

CALCULATED PROPERTIES

• Acid pKa: 13.026178
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.0753176
• LogD (pH = 7.4): 3.0753167
• Log P: 3.0753176
• Molar Refractivity: 71.7477 cm^3
• Polarizability: 23.309605 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91 - 93°C
• Hydrophobicity(logP): 3.677

Product Information

• Purity: 95%