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

• ChemBase ID: 264947
• Molecular Formular: C10H9Cl2NO
• Molecular Mass: 230.09056
• Monoisotopic Mass: 229.00611927
• SMILES: C(=O)(NC=C(Cl)Cl)c1ccc(cc1)C
• Canonical SMILES: O=C(c1ccc(cc1)C)NC=C(Cl)Cl
• InChI: InChI=1S/C10H9Cl2NO/c1-7-2-4-8(5-3-7)10(14)13-6-9(11)12/h2-6H,1H3,(H,13,14)
• InChIKey: HPFANBPWWVMZQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00462750
• PubChem SID: 164320857
• PubChem CID: 651612

CALCULATED PROPERTIES

• Acid pKa: 13.6093445
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8199863
• LogD (pH = 7.4): 2.819986
• Log P: 2.8199863
• Molar Refractivity: 69.1661 cm^3
• Polarizability: 22.091915 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96 - 98°C
• Hydrophobicity(logP): 3.111

Product Information

• Purity: 95%