4-chloro-N-(3-chloro-4-fluorophenyl)benzamide

• ChemBase ID: 300905
• Molecular Formular: C13H8Cl2FNO
• Molecular Mass: 284.1131232
• Monoisotopic Mass: 282.99669746
• SMILES: c1cc(ccc1C(=O)Nc1ccc(c(c1)Cl)F)Cl
• Canonical SMILES: Clc1ccc(cc1)C(=O)Nc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C13H8Cl2FNO/c14-9-3-1-8(2-4-9)13(18)17-10-5-6-12(16)11(15)7-10/h1-7H,(H,17,18)
• InChIKey: LQMXNGXZAWUUQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-(3-chloro-4-fluorophenyl)benzamide
• IUPAC Traditional name: 4-chloro-N-(3-chloro-4-fluorophenyl)benzamide
• Synonyms: 4-Chloro-N-(3-chloro-4-fluorophenyl)benzamide

Database IDs

• CAS Number: 256444-32-3
• MDL Number: MFCD01182212

CALCULATED PROPERTIES

• Acid pKa: 12.9074745
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.4159217
• LogD (pH = 7.4): 4.4159207
• Log P: 4.4159217
• Molar Refractivity: 71.4175 cm^3
• Polarizability: 26.439806 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%