1-fluoro-3-iodo-5-(trifluoromethyl)benzene

• ChemBase ID: 52994
• Molecular Formular: C7H3F4I
• Molecular Mass: 289.9968028
• Monoisotopic Mass: 289.92156098
• SMILES: c1(cc(cc(c1)F)I)C(F)(F)F
• Canonical SMILES: Fc1cc(I)cc(c1)C(F)(F)F
• InChI: InChI=1S/C7H3F4I/c8-5-1-4(7(9,10)11)2-6(12)3-5/h1-3H
• InChIKey: WSIULLRVUJJWOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-fluoro-3-iodo-5-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-fluoro-3-iodo-5-(trifluoromethyl)benzene
• Synonyms: 3-Fluoro-5-iodobenzotrifluoride

Database IDs

• CAS Number: 1027513-14-9
• MDL Number: MFCD09800718
• PubChem SID: 162057757
• PubChem CID: 46735236

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: 17.03601 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%