4-chloro-1,1,1-trifluorobutane

• ChemBase ID: 100290
• Molecular Formular: C4H6ClF3
• Molecular Mass: 146.5386496
• Monoisotopic Mass: 146.01101253
• SMILES: ClCCCC(F)(F)F
• Canonical SMILES: ClCCCC(F)(F)F
• InChI: InChI=1S/C4H6ClF3/c5-3-1-2-4(6,7)8/h1-3H2
• InChIKey: OUFCPOCAIPBDNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1,1,1-trifluorobutane
• IUPAC Traditional name: 4-chloro-1,1,1-trifluorobutane
• Synonyms: 4,4,4-Trifluorobutyl chloride; 4-Chloro-1,1,1-trifluorobutane 99%

Database IDs

• CAS Number: 406-85-9
• MDL Number: MFCD02093299
• PubChem SID: 162087388
• PubChem CID: 580950

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.3500752
• LogD (pH = 7.4): 2.3500752
• Log P: 2.3500752
• Molar Refractivity: 25.9692 cm^3
• Polarizability: 9.621622 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -67.25°C
• Boiling Point: 81°C
• Density: 1.2425
• Refractive Index: 1.3505

Safety Information

• Storage Warning: Flammable