3-chloro-N-(2,5-difluorophenyl)benzamide

• ChemBase ID: 300006
• Molecular Formular: C13H8ClF2NO
• Molecular Mass: 267.6585264
• Monoisotopic Mass: 267.026248
• SMILES: c1cc(cc(c1)Cl)C(=O)Nc1cc(ccc1F)F
• Canonical SMILES: Fc1ccc(c(c1)NC(=O)c1cccc(c1)Cl)F
• InChI: InChI=1S/C13H8ClF2NO/c14-9-3-1-2-8(6-9)13(18)17-12-7-10(15)4-5-11(12)16/h1-7H,(H,17,18)
• InChIKey: XGWXJIKPBPQQTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-(2,5-difluorophenyl)benzamide
• IUPAC Traditional name: 3-chloro-N-(2,5-difluorophenyl)benzamide
• Synonyms: 3-Chloro-N-(2,5-difluorophenyl)benzamide

Database IDs

• CAS Number: 881598-34-1
• MDL Number: MFCD04494201

CALCULATED PROPERTIES

• Acid pKa: 11.240118
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.9545784
• LogD (pH = 7.4): 3.9545195
• Log P: 3.954579
• Molar Refractivity: 66.8291 cm^3
• Polarizability: 24.239609 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%