2,2,3-trichloro-1,1,1,4,4,4-hexafluorobutane

• ChemBase ID: 7840
• Molecular Formular: C4HCl3F6
• Molecular Mass: 269.4001592
• Monoisotopic Mass: 267.90480239
• SMILES: C(C(F)(F)F)(C(C(F)(F)F)Cl)(Cl)Cl
• Canonical SMILES: ClC(C(C(F)(F)F)(Cl)Cl)C(F)(F)F
• InChI: InChI=1S/C4HCl3F6/c5-1(3(8,9)10)2(6,7)4(11,12)13/h1H
• InChIKey: XBUDYFCAECAPKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,3-trichloro-1,1,1,4,4,4-hexafluorobutane
• IUPAC Traditional name: 2,2,3-trichloro-1,1,1,4,4,4-hexafluorobutane
• Synonyms: 1,1,1,4,4,4-Hexafluoro-2,3,3-trichlorobutane 97%; 2,2,3-Trichloro-1,1,1,4,4,4-hexafluorobutane

Database IDs

• CAS Number: 378-84-7
• MDL Number: MFCD02093295
• PubChem SID: 160971147
• PubChem CID: 2775046

CALCULATED PROPERTIES

• Acid pKa: 17.926617
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.3734713
• LogD (pH = 7.4): 4.3734713
• Log P: 4.3734713
• Molar Refractivity: 36.3877 cm^3
• Polarizability: 13.827725 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 105°C
• Density: 1.69; 1.697
• Refractive Index: 1.3636; 1.3645

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false

Product Information

• Purity: 97%