2,3-difluoro-4-methylbenzamide

• ChemBase ID: 8985
• Molecular Formular: C8H7F2NO
• Molecular Mass: 171.1440864
• Monoisotopic Mass: 171.04957029
• SMILES: c1c(c(c(c(c1)C(=O)N)F)F)C
• Canonical SMILES: NC(=O)c1ccc(c(c1F)F)C
• InChI: InChI=1S/C8H7F2NO/c1-4-2-3-5(8(11)12)7(10)6(4)9/h2-3H,1H3,(H2,11,12)
• InChIKey: JWPKXGWPXBRCLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-difluoro-4-methylbenzamide
• IUPAC Traditional name: 2,3-difluoro-4-methylbenzamide
• Synonyms: 2,3-Difluoro-4-methylbenzamide; 2,3-Difluoro-p-toluamide; 2,3-Difluoro-4-methylbenzamide; 2,3-二氟-4-甲基苯甲酰胺

Database IDs

• CAS Number: 261763-35-3
• MDL Number: MFCD01631633
• PubChem SID: 160972292
• PubChem CID: 2774139

CALCULATED PROPERTIES

• Acid pKa: 12.544034
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.6227113
• LogD (pH = 7.4): 1.6227142
• Log P: 1.6227114
• Molar Refractivity: 40.6104 cm^3
• Polarizability: 14.436823 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158-162°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+%