2,3,6-trifluorobenzamide

• ChemBase ID: 8182
• Molecular Formular: C7H4F3NO
• Molecular Mass: 175.1079696
• Monoisotopic Mass: 175.02449841
• SMILES: c1(c(C(=O)N)c(F)c(F)cc1)F
• Canonical SMILES: Fc1ccc(c(c1F)C(=O)N)F
• InChI: InChI=1S/C7H4F3NO/c8-3-1-2-4(9)6(10)5(3)7(11)12/h1-2H,(H2,11,12)
• InChIKey: BWWGEHSEZGXEKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,6-trifluorobenzamide
• IUPAC Traditional name: 2,3,6-trifluorobenzamide
• Synonyms: 2,3,6-Trifluorobenzamide 97%; 2,3,6-Trifluorobenzamide; 2,3,6-Trifluorobenzamide; 2,3,6-三氟苯甲酰胺

Database IDs

• CAS Number: 207986-22-9
• MDL Number: MFCD00061266
• PubChem SID: 160971489
• PubChem CID: 594552

CALCULATED PROPERTIES

• Acid pKa: 10.7500725
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.2519941
• LogD (pH = 7.4): 1.252165
• Log P: 1.2519919
• Molar Refractivity: 35.7856 cm^3
• Polarizability: 12.61354 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115-118°C; 215-217°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%