N-(2-chloro-4-iodophenyl)-4-fluorobenzamide

• ChemBase ID: 300045
• Molecular Formular: C13H8ClFINO
• Molecular Mass: 375.5645932
• Monoisotopic Mass: 374.93231778
• SMILES: c1cc(ccc1C(=O)Nc1ccc(cc1Cl)I)F
• Canonical SMILES: Fc1ccc(cc1)C(=O)Nc1ccc(cc1Cl)I
• InChI: InChI=1S/C13H8ClFINO/c14-11-7-10(16)5-6-12(11)17-13(18)8-1-3-9(15)4-2-8/h1-7H,(H,17,18)
• InChIKey: DFZXRFITHAQNNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-chloro-4-iodophenyl)-4-fluorobenzamide
• IUPAC Traditional name: N-(2-chloro-4-iodophenyl)-4-fluorobenzamide
• Synonyms: N-(2-Chloro-4-iodophenyl)-4-fluorobenzamide

Database IDs

• CAS Number: 433326-86-4
• MDL Number: MFCD03238862

CALCULATED PROPERTIES

• Acid pKa: 12.337239
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.740822
• LogD (pH = 7.4): 4.740817
• Log P: 4.740822
• Molar Refractivity: 79.9752 cm^3
• Polarizability: 29.76516 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Light Sensitive
• 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%