{4-[3-(trifluoromethyl)-3H-diazirin-3-yl]phenyl}methanol

• ChemBase ID: 179095
• Molecular Formular: C9H7F3N2O
• Molecular Mass: 216.1598896
• Monoisotopic Mass: 216.05104751
• SMILES: c1c(ccc(c1)CO)C1(N=N1)C(F)(F)F
• Canonical SMILES: OCc1ccc(cc1)C1(N=N1)C(F)(F)F
• InChI: InChI=1S/C9H7F3N2O/c10-9(11,12)8(13-14-8)7-3-1-6(5-15)2-4-7/h1-4,15H,5H2
• InChIKey: UZHHTEASLDJYBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[3-(trifluoromethyl)-3H-diazirin-3-yl]phenyl}methanol
• IUPAC Traditional name: {4-[3-(trifluoromethyl)diazirin-3-yl]phenyl}methanol
• Synonyms: 4-[3-(Trifluoromethyl)-3H-diazirin-3-yl]-benzenemethanol; 4-[3-(Trifluoromethyl)-3H-diazirin-3-yl]benzyl Alcohol

Database IDs

• CAS Number: 87736-88-7
• PubChem SID: 164235005
• PubChem CID: 11367905

CALCULATED PROPERTIES

• Acid pKa: 14.987459
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.496323
• LogD (pH = 7.4): 2.496323
• Log P: 2.496323
• Molar Refractivity: 46.5482 cm^3
• Polarizability: 16.90863 Å^3
• Polar Surface Area: 44.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Diethyl Ether; Methanol
• Apperance: Yellow Oil

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - T791255

Photoaffinity reagent. Photo-induced crosslinking reagent.

REFERENCES

• Song, Z. et al.; Org. Lett. 11, 4882 (2009)
• Smith, D. et al.; Chem. Comm. 44, 5728 (2008)