3-phenyl-3-(trifluoromethyl)-3H-diazirine

• ChemBase ID: 176673
• Molecular Formular: C8H5F3N2
• Molecular Mass: 186.1339096
• Monoisotopic Mass: 186.04048283
• SMILES: c1cccc(c1)C1(N=N1)C(F)(F)F
• Canonical SMILES: FC(C1(N=N1)c1ccccc1)(F)F
• InChI: InChI=1S/C8H5F3N2/c9-8(10,11)7(12-13-7)6-4-2-1-3-5-6/h1-5H
• InChIKey: IXEVBKYJNFWMPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-3-(trifluoromethyl)-3H-diazirine
• IUPAC Traditional name: 3-phenyl-3-(trifluoromethyl)diazirine
• Synonyms: 3-Phenyl-3-trifluoromethyl-3H-diazirine; 3-Trifluoromethyl-3-phenyldiazirine; 3-Phenyl-3-(trifluoromethyl)diazirine

Database IDs

• CAS Number: 73899-14-6
• PubChem SID: 164232583
• PubChem CID: 11116743

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2636728
• LogD (pH = 7.4): 3.2636728
• Log P: 3.2636728
• Molar Refractivity: 39.7323 cm^3
• Polarizability: 14.399345 Å^3
• Polar Surface Area: 24.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Clear Colourless Oil

Safety Information

• Storage Condition: Amber Vial, -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - P337480

A diazirine photophore used in photoaffinity labelling for probing receptor-ligand interfaces and other biopolymer research.

REFERENCES

• Hatanaka, Y. et al.: Heterocycles, 47, 625 (1998)
• Hashimoto, M. et al.: Anal. Biochem., 348, 154 (1998)