{2-iodo-4-[3-(trifluoromethyl)-3H-diazirin-3-yl]phenyl}methyl benzoate

• ChemBase ID: 171707
• Molecular Formular: C16H10F3IN2O2
• Molecular Mass: 446.1624796
• Monoisotopic Mass: 445.97391023
• SMILES: c1c(ccc(c1I)COC(=O)c1ccccc1)C1(N=N1)C(F)(F)F
• Canonical SMILES: Ic1cc(ccc1COC(=O)c1ccccc1)C1(N=N1)C(F)(F)F
• InChI: InChI=1S/C16H10F3IN2O2/c17-16(18,19)15(21-22-15)12-7-6-11(13(20)8-12)9-24-14(23)10-4-2-1-3-5-10/h1-8H,9H2
• InChIKey: NMYGJTXUBZBXPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-iodo-4-[3-(trifluoromethyl)-3H-diazirin-3-yl]phenyl}methyl benzoate
• IUPAC Traditional name: {2-iodo-4-[3-(trifluoromethyl)diazirin-3-yl]phenyl}methyl benzoate
• Synonyms: 2-Iodo-4-[3-(trifluoromethyl)-3H-diazirin-3-yl]benzyl Benzoate

Database IDs

• PubChem SID: 164227617
• PubChem CID: 71749519

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.9205675
• LogD (pH = 7.4): 5.9205675
• Log P: 5.9205675
• Molar Refractivity: 89.7327 cm^3
• Polarizability: 33.69332 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Diethyl Ether; Methanol
• Apperance: White Solid

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - I724770

Intermediate in the preparation of photolabeling and cross-linking reagent.