4-bromo-1,1,1-trifluorobutane

• ChemBase ID: 6526
• Molecular Formular: C4H6BrF3
• Molecular Mass: 190.9896496
• Monoisotopic Mass: 189.96049685
• SMILES: C(Br)CCC(F)(F)F
• Canonical SMILES: BrCCCC(F)(F)F
• InChI: InChI=1S/C4H6BrF3/c5-3-1-2-4(6,7)8/h1-3H2
• InChIKey: DBCAQXHNJOFNGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1,1,1-trifluorobutane
• IUPAC Traditional name: 4-bromo-1,1,1-trifluorobutane
• Synonyms: 1-Bromo-4,4,4-trifluorobutane; 4,4,4-Trifluorobutyl bromide; 4-Bromo-1,1,1-trifluorobutane 97%; 4,4,4-Trifluoro-1-bromobutane; 1-Bromo-4,4,4-trifluorobutane; 4-Bromo-1,1,1-trifluorobutane; 1-溴-4,4,4-三氟丁烷

Database IDs

• CAS Number: 406-81-5
• EC Number: 000-000-0
• MDL Number: MFCD00066335
• Beilstein Number: 1736058
• PubChem SID: 160969833
• PubChem CID: 521006

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.5355706
• LogD (pH = 7.4): 2.5355706
• Log P: 2.5355706
• Molar Refractivity: 28.9527 cm^3
• Polarizability: 10.838964 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 103-105°C; 103-105°C
• Density: 1.555
• Refractive Index: 1.3817; 1.3820

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95+%; 98%