2-bromo-2-chloro-1,1,1-trifluoro(2H)ethane

• ChemBase ID: 156429
• Molecular Formular: C2HBrClF3
• Molecular Mass: 197.3815496
• Monoisotopic Mass: 195.89022437
• SMILES: C(C(F)(F)F)(Cl)Br
• Canonical SMILES: ClC(C(F)(F)F)Br
• InChI: InChI=1S/C2HBrClF3/c3-1(4)2(5,6)7/h1H
• InChIKey: BCQZXOMGPXTTIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-2-chloro-1,1,1-trifluoro(^2H)ethane
• IUPAC Traditional name: 2-bromo-2-chloro-1,1,1-trifluoro(^2H)ethane
• Synonyms: Halothane-d; 2-Bromo-2-chloro-1,1,1-trifluoroethane-d; 三氟氯溴乙烷-d; 2-溴-2-氯-1,1,1-三氟乙烷-d

Database IDs

• CAS Number: 754-19-8
• MDL Number: MFCD08702912
• PubChem SID: 162250567
• PubChem CID: 22801281

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.1193552
• LogD (pH = 7.4): 2.1193552
• Log P: 2.1193552
• Molar Refractivity: 24.6331 cm^3
• Polarizability: 9.486206 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 50.2 °C(lit.)
• Density: 1.881 g/mL at 25 °C
• Mass Shift: M+1

Safety Information

• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 61-37/38-41
• Safety Statements: 53-23-26-36/37-45
• GHS Pictograms: GHS05; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H318-H335-H360
• GHS Precautionary statements: P201-P261-P280-P305 + P351 + P338-P308 + P313
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US)

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 198.38 by atom % calculation
• Linear Formula: CF3CDBrCl