3-chloro-2,6-difluorobenzamide

• ChemBase ID: 7061
• Molecular Formular: C7H4ClF2NO
• Molecular Mass: 191.5625664
• Monoisotopic Mass: 190.99494787
• SMILES: c1cc(c(c(c1F)C(=O)N)F)Cl
• Canonical SMILES: NC(=O)c1c(F)ccc(c1F)Cl
• InChI: InChI=1S/C7H4ClF2NO/c8-3-1-2-4(9)5(6(3)10)7(11)12/h1-2H,(H2,11,12)
• InChIKey: TUTOELHQVJTZTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2,6-difluorobenzamide
• IUPAC Traditional name: 3-chloro-2,6-difluorobenzamide
• Synonyms: 3-Chloro-2,6-difluorobenzamide; 3-Chloro-2,6-difluorobenzamide; 3-氯-2,6-二氟苯甲酰胺

Database IDs

• CAS Number: 261762-41-8
• MDL Number: MFCD01631386
• PubChem SID: 160970368
• PubChem CID: 2773517

CALCULATED PROPERTIES

• Acid pKa: 10.959737
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.713336
• LogD (pH = 7.4): 1.7134415
• Log P: 1.7133347
• Molar Refractivity: 40.374 cm^3
• Polarizability: 14.727966 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133-136°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97+%