2-fluoro-N-hexylbenzamide

• ChemBase ID: 300409
• Molecular Formular: C13H18FNO
• Molecular Mass: 223.2865232
• Monoisotopic Mass: 223.13724242
• SMILES: CCCCCCNC(=O)c1ccccc1F
• Canonical SMILES: CCCCCCNC(=O)c1ccccc1F
• InChI: InChI=1S/C13H18FNO/c1-2-3-4-7-10-15-13(16)11-8-5-6-9-12(11)14/h5-6,8-9H,2-4,7,10H2,1H3,(H,15,16)
• InChIKey: ZJHXEIONJGUANU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-N-hexylbenzamide
• IUPAC Traditional name: 2-fluoro-N-hexylbenzamide
• Synonyms: 2-Fluoro-N-n-hexylbenzamide

Database IDs

• CAS Number: 349128-58-1
• MDL Number: MFCD00578399

CALCULATED PROPERTIES

• Acid pKa: 13.266687
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.4033005
• LogD (pH = 7.4): 3.4033
• Log P: 3.4033005
• Molar Refractivity: 63.3251 cm^3
• Polarizability: 23.866217 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 6
• 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%