2-chloro-3,6-difluorobenzamide

• ChemBase ID: 7282
• Molecular Formular: C7H4ClF2NO
• Molecular Mass: 191.5625664
• Monoisotopic Mass: 190.99494787
• SMILES: c1cc(c(c(c1F)C(=O)N)Cl)F
• Canonical SMILES: Fc1ccc(c(c1Cl)C(=O)N)F
• InChI: InChI=1S/C7H4ClF2NO/c8-6-4(10)2-1-3(9)5(6)7(11)12/h1-2H,(H2,11,12)
• InChIKey: MDFUJEDMGQUCBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 261762-40-7
• MDL Number: MFCD01631444
• PubChem SID: 160970589
• PubChem CID: 2773514

CALCULATED PROPERTIES

• Acid pKa: 11.177108
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7133355
• LogD (pH = 7.4): 1.7133994
• Log P: 1.7133347
• Molar Refractivity: 40.374 cm^3
• Polarizability: 14.746314 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

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+%