N-(3,4-dichlorophenyl)-4-fluorobenzamide

• ChemBase ID: 299975
• Molecular Formular: C13H8Cl2FNO
• Molecular Mass: 284.1131232
• Monoisotopic Mass: 282.99669746
• SMILES: c1cc(ccc1C(=O)Nc1ccc(c(c1)Cl)Cl)F
• Canonical SMILES: Fc1ccc(cc1)C(=O)Nc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C13H8Cl2FNO/c14-11-6-5-10(7-12(11)15)17-13(18)8-1-3-9(16)4-2-8/h1-7H,(H,17,18)
• InChIKey: FUYXLDMADGPCLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dichlorophenyl)-4-fluorobenzamide
• IUPAC Traditional name: N-(3,4-dichlorophenyl)-4-fluorobenzamide
• Synonyms: N-(3,4-Dichlorophenyl)-4-fluorobenzamide

Database IDs

• CAS Number: 102587-42-8
• MDL Number: MFCD00439058
• PubChem SID: 180685506
• PubChem CID: 693064

CALCULATED PROPERTIES

• Acid pKa: 12.755693
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.4159217
• LogD (pH = 7.4): 4.4159203
• Log P: 4.4159217
• Molar Refractivity: 71.4175 cm^3
• Polarizability: 26.437485 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%