2-chloro-N-[(3-fluorophenyl)methyl]-4-nitrobenzamide

• ChemBase ID: 299926
• Molecular Formular: C14H10ClFN2O3
• Molecular Mass: 308.6922032
• Monoisotopic Mass: 308.03639809
• SMILES: c1cc(cc(c1)F)CNC(=O)c1ccc(cc1Cl)[N+](=O)[O-]
• Canonical SMILES: Fc1cccc(c1)CNC(=O)c1ccc(cc1Cl)[N+](=O)[O-]
• InChI: InChI=1S/C14H10ClFN2O3/c15-13-7-11(18(20)21)4-5-12(13)14(19)17-8-9-2-1-3-10(16)6-9/h1-7H,8H2,(H,17,19)
• InChIKey: KUMRECZWEOAMDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[(3-fluorophenyl)methyl]-4-nitrobenzamide
• IUPAC Traditional name: 2-chloro-N-[(3-fluorophenyl)methyl]-4-nitrobenzamide
• Synonyms: 2-Chloro-N-(3-fluorobenzyl)-4-nitrobenzamide

Database IDs

• MDL Number: MFCD22682929
• PubChem SID: 180685457
• PubChem CID: 53279059

CALCULATED PROPERTIES

• Acid pKa: 12.095667
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.458766
• LogD (pH = 7.4): 3.4587584
• Log P: 3.458766
• Molar Refractivity: 76.9916 cm^3
• Polarizability: 28.148443 Å^3
• Polar Surface Area: 74.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37-60
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501

Product Information

• Purity: 97%