1,2,4-trichloro-1,1,2-trifluorobutane

• ChemBase ID: 7842
• Molecular Formular: C4H4Cl3F3
• Molecular Mass: 215.4287696
• Monoisotopic Mass: 213.93306783
• SMILES: C(C(CCCl)(Cl)F)(Cl)(F)F
• Canonical SMILES: ClCCC(C(Cl)(F)F)(Cl)F
• InChI: InChI=1S/C4H4Cl3F3/c5-2-1-3(6,8)4(7,9)10/h1-2H2
• InChIKey: UTSMKNWCCZMNHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,4-trichloro-1,1,2-trifluorobutane
• IUPAC Traditional name: 1,2,4-trichloro-1,1,2-trifluorobutane
• Synonyms: 1,2,4-Trichloro-1,1,2-trifluorobutane

Database IDs

• CAS Number: 261760-97-8
• MDL Number: MFCD00077597
• PubChem SID: 160971149
• PubChem CID: 2782622

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.4021707
• LogD (pH = 7.4): 3.4021707
• Log P: 3.4021707
• Molar Refractivity: 35.6355 cm^3
• Polarizability: 13.611957 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 134-136°C

Safety Information

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

Product Information

• Purity: 97%