2-iodo-1,4-bis(trifluoromethyl)benzene

• ChemBase ID: 100631
• Molecular Formular: C8H3F6I
• Molecular Mass: 340.0043092
• Monoisotopic Mass: 339.91836742
• SMILES: FC(c1c(cc(cc1)C(F)(F)F)I)(F)F
• Canonical SMILES: Ic1cc(ccc1C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C8H3F6I/c9-7(10,11)4-1-2-5(6(15)3-4)8(12,13)14/h1-3H
• InChIKey: CZSSTAYSWOBTOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-iodo-1,4-bis(trifluoromethyl)benzene
• IUPAC Traditional name: 2-iodo-1,4-bis(trifluoromethyl)benzene
• Synonyms: alpha,alpha,alpha,alpha',alpha',alpha'-Hexafluoro-2-iodo-p-xylene; 1,4-Bis(trifluoromethyl)-2-iodobenzene

Database IDs

• CAS Number: 328-92-7
• MDL Number: MFCD03788557
• PubChem SID: 162086605
• PubChem CID: 2779086

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.6578875
• LogD (pH = 7.4): 4.6578875
• Log P: 4.6578875
• Molar Refractivity: 51.3679 cm^3
• Polarizability: 18.86281 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 62°C/9mm

Safety Information

• Storage Warning: Irritant/Light Sensitive/Keep Cold