3-bromo-1,1,1-trifluoropropane

• ChemBase ID: 10371
• Molecular Formular: C3H4BrF3
• Molecular Mass: 176.9630696
• Monoisotopic Mass: 175.94484679
• SMILES: C(CCBr)(F)(F)F
• Canonical SMILES: BrCCC(F)(F)F
• InChI: InChI=1S/C3H4BrF3/c4-2-1-3(5,6)7/h1-2H2
• InChIKey: SAUGMJLWYLQPEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-1,1,1-trifluoropropane
• IUPAC Traditional name: 3-bromo-1,1,1-trifluoropropane
• Synonyms: 3-Bromo-1,1,1-trifluoropropane; 3-Bromo-1,1,1-trifluoropropane; 3-溴-1,1,1-三氟丙烷

Database IDs

• CAS Number: 460-32-2
• MDL Number: MFCD00042193
• PubChem SID: 24868068; 160973678
• PubChem CID: 2725114

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.9695065
• LogD (pH = 7.4): 1.9695065
• Log P: 1.9695065
• Molar Refractivity: 24.1977 cm^3
• Polarizability: 9.157127 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 62-65°C; 63.5 °C(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.654; 1.662 g/mL at 25 °C(lit.)
• Refractive Index: 1.3602; n20/D 1.363(lit.)

Safety Information

• Storage Warning: IRRITANT, OZONE DEPLETER
• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38-59
• Safety Statements: 26-59
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335-H420
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 98%; 99%
• Linear Formula: BrCH2CH2CF3

DETAILS

Sigma Aldrich - 443689

Application
Please view www.aldrich.com/epaods regarding the EPA′s request for application information of Ozone Depleting Substances