1-fluoro-4-iodo-2-(trifluoromethyl)benzene

• ChemBase ID: 7614
• Molecular Formular: C7H3F4I
• Molecular Mass: 289.9968028
• Monoisotopic Mass: 289.92156098
• SMILES: c1(ccc(c(c1)C(F)(F)F)F)I
• Canonical SMILES: Ic1ccc(c(c1)C(F)(F)F)F
• InChI: InChI=1S/C7H3F4I/c8-6-2-1-4(12)3-5(6)7(9,10)11/h1-3H
• InChIKey: DKLKYTATXLQGMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-fluoro-4-iodo-2-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-fluoro-4-iodo-2-(trifluoromethyl)benzene
• Synonyms: 1-Fluoro-4-iodo-2-(trifluoromethyl)benzene; 2-Fluoro-5-iodobenzotrifluoride; 1-Fluoro-4-iodo-2-(trifluoromethyl)benzene; 2-Fluoro-5-iodobenzotrifluoride 97%

Database IDs

• CAS Number: 59382-39-7
• MDL Number: MFCD00236678
• PubChem SID: 160970921
• PubChem CID: 2737344

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.9227407
• LogD (pH = 7.4): 3.9227407
• Log P: 3.9227407
• Molar Refractivity: 45.6106 cm^3
• Polarizability: 17.035406 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%