4-bromo-2,6-difluorobenzamide

• ChemBase ID: 245656
• Molecular Formular: C7H4BrF2NO
• Molecular Mass: 236.0135664
• Monoisotopic Mass: 234.94443219
• SMILES: c1(c(cc(cc1F)Br)F)C(=O)N
• Canonical SMILES: NC(=O)c1c(F)cc(cc1F)Br
• InChI: InChI=1S/C7H4BrF2NO/c8-3-1-4(9)6(7(11)12)5(10)2-3/h1-2H,(H2,11,12)
• InChIKey: VYGSRKKGNFFTNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2,6-difluorobenzamide
• IUPAC Traditional name: 4-bromo-2,6-difluorobenzamide
• Synonyms: 4-bromo-2,6-difluorobenzamide; 4-Bromo-2,6-difluorobenzamide; 4-溴-2,6-二氟苯甲酰胺

Database IDs

• CAS Number: 840481-49-4
• MDL Number: MFCD13689151
• PubChem SID: 164301566
• PubChem CID: 59656682

CALCULATED PROPERTIES

• Acid pKa: 11.108621
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8780435
• LogD (pH = 7.4): 1.8781184
• Log P: 1.8780426
• Molar Refractivity: 43.192 cm^3
• Polarizability: 15.862361 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172 - 174°C
• Hydrophobicity(logP): 1.231

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 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: 95%; 96%