2-iodo-5-(trifluoromethyl)benzonitrile

• ChemBase ID: 71208
• Molecular Formular: C8H3F3IN
• Molecular Mass: 297.0157996
• Monoisotopic Mass: 296.92623176
• SMILES: C(#N)c1c(ccc(c1)C(F)(F)F)I
• Canonical SMILES: N#Cc1cc(ccc1I)C(F)(F)F
• InChI: InChI=1S/C8H3F3IN/c9-8(10,11)6-1-2-7(12)5(3-6)4-13/h1-3H
• InChIKey: KSPKCPNOVAIBEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-iodo-5-(trifluoromethyl)benzonitrile
• IUPAC Traditional name: 2-iodo-5-(trifluoromethyl)benzonitrile
• Synonyms: 2-Iodo-5-(trifluoromethyl)benzonitrile

Database IDs

• CAS Number: 868166-20-5
• PubChem SID: 162036810
• PubChem CID: 53363644

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6361349
• LogD (pH = 7.4): 3.6361349
• Log P: 3.6361349
• Molar Refractivity: 51.1158 cm^3
• Polarizability: 18.917042 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false