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

• ChemBase ID: 171706
• Molecular Formular: C9H6F3IN2O
• Molecular Mass: 342.0564196
• Monoisotopic Mass: 341.94769548
• SMILES: c1c(ccc(c1I)CO)C1(N=N1)C(F)(F)F
• Canonical SMILES: OCc1ccc(cc1I)C1(N=N1)C(F)(F)F
• InChI: InChI=1S/C9H6F3IN2O/c10-9(11,12)8(14-15-8)6-2-1-5(4-16)7(13)3-6/h1-3,16H,4H2
• InChIKey: RRDFFESOQHBLLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-iodo-4-[3-(trifluoromethyl)-3H-diazirin-3-yl]phenyl}methanol
• IUPAC Traditional name: {2-iodo-4-[3-(trifluoromethyl)diazirin-3-yl]phenyl}methanol
• Synonyms: 2-Iodo-4-[3-(trifluoromethyl)-3H-diazirin-3-yl]benzenemethanol; 2-Iodo-4-[3-(trifluoromethyl)-3H-diazirin-3-yl]benzyl Alcohol

Database IDs

• CAS Number: 197968-46-0
• PubChem SID: 164227616
• PubChem CID: 11210038

CALCULATED PROPERTIES

• Acid pKa: 14.780894
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4252677
• LogD (pH = 7.4): 3.4252675
• Log P: 3.4252677
• Molar Refractivity: 59.9107 cm^3
• Polarizability: 22.46566 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: White Solid

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - I724765

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