2,6-difluoro-N-propylbenzamide

• ChemBase ID: 300545
• Molecular Formular: C10H11F2NO
• Molecular Mass: 199.1972464
• Monoisotopic Mass: 199.08087042
• SMILES: CCCNC(=O)c1c(cccc1F)F
• Canonical SMILES: CCCNC(=O)c1c(F)cccc1F
• InChI: InChI=1S/C10H11F2NO/c1-2-6-13-10(14)9-7(11)4-3-5-8(9)12/h3-5H,2,6H2,1H3,(H,13,14)
• InChIKey: FQJJVVFFBVXNLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-difluoro-N-propylbenzamide
• IUPAC Traditional name: 2,6-difluoro-N-propylbenzamide
• Synonyms: 2,6-Difluoro-N-n-propylbenzamide

Database IDs

• MDL Number: MFCD19596675

CALCULATED PROPERTIES

• Acid pKa: 11.721162
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2122962
• LogD (pH = 7.4): 2.2122781
• Log P: 2.2122965
• Molar Refractivity: 49.7385 cm^3
• Polarizability: 18.12619 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%