1,2,3,4,5-pentafluoro-6-(trichloromethyl)benzene

• ChemBase ID: 9548
• Molecular Formular: C7Cl3F5
• Molecular Mass: 285.425916
• Monoisotopic Mass: 283.89857414
• SMILES: c1(c(c(c(c(c1F)F)F)F)F)C(Cl)(Cl)Cl
• Canonical SMILES: Fc1c(F)c(F)c(c(c1F)C(Cl)(Cl)Cl)F
• InChI: InChI=1S/C7Cl3F5/c8-7(9,10)1-2(11)4(13)6(15)5(14)3(1)12
• InChIKey: VYXYRHITHKKNMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3,4,5-pentafluoro-6-(trichloromethyl)benzene
• IUPAC Traditional name: 1,2,3,4,5-pentafluoro-6-(trichloromethyl)benzene
• Synonyms: Pentafluoro(trichloromethyl)benzene; (Trichloromethyl)pentafluorobenzene

Database IDs

• CAS Number: 778-34-7
• MDL Number: MFCD01013630
• PubChem SID: 160972855
• PubChem CID: 2782621

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.184664
• LogD (pH = 7.4): 4.184664
• Log P: 4.184664
• Molar Refractivity: 47.6181 cm^3
• Polarizability: 17.27842 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 114-115°C/48mm

Safety Information

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

Product Information

• Purity: 97%