1-pentafluorobenzoyl-1H-imidazole

• ChemBase ID: 98422
• Molecular Formular: C10H3F5N2O
• Molecular Mass: 262.135636
• Monoisotopic Mass: 262.01655383
• SMILES: n1cn(C(=O)c2c(c(c(c(c2F)F)F)F)F)cc1
• Canonical SMILES: Fc1c(F)c(F)c(c(c1C(=O)n1cncc1)F)F
• InChI: InChI=1S/C10H3F5N2O/c11-5-4(10(18)17-2-1-16-3-17)6(12)8(14)9(15)7(5)13/h1-3H
• InChIKey: DOLREFXBQXCDOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-pentafluorobenzoyl-1H-imidazole
• IUPAC Traditional name: 1-pentafluorobenzoylimidazole
• Synonyms: N-Pentafluorobenzoylimidazole 98%; 1-(Pentafluorobenzoyl)imidazole; N-五氟苯甲酰咪唑

Database IDs

• CAS Number: 75641-06-4
• EC Number: 278-285-8
• MDL Number: MFCD00014500
• PubChem SID: 162084854
• PubChem CID: 100829

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.741571
• LogD (pH = 7.4): 1.7422602
• Log P: 1.742269
• Molar Refractivity: 50.0356 cm^3
• Polarizability: 17.772629 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55-56°C; 55-56°C

Safety Information

• Storage Warning: Irritant/Hygroscopic/Moisture Sensitive/Keep Cold/Store under Argon; Moisture Sensitive
• 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: 98%

DETAILS

Apollo Scientific Ltd - PC5534

GC derivatisation reagent.

REFERENCES

• GC derivatization reagent.