2-bromoethyl trifluoromethanesulfonate

• ChemBase ID: 98488
• Molecular Formular: C3H4BrF3O3S
• Molecular Mass: 257.0262696
• Monoisotopic Mass: 255.90166165
• SMILES: O(CCBr)S(=O)(=O)C(F)(F)F
• Canonical SMILES: BrCCOS(=O)(=O)C(F)(F)F
• InChI: InChI=1S/C3H4BrF3O3S/c4-1-2-10-11(8,9)3(5,6)7/h1-2H2
• InChIKey: KENPFZUYYWVXNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromoethyl trifluoromethanesulfonate
• IUPAC Traditional name: 2-bromoethyl trifluoromethanesulfonate
• Synonyms: 2-Bromoethyl triflate; 2-Bromoethyl trifluoromethanesulphonate

Database IDs

• CAS Number: 103935-47-3
• PubChem SID: 162084909
• PubChem CID: 10923169

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.375983
• LogD (pH = 7.4): 2.375983
• Log P: 2.375983
• Molar Refractivity: 33.791 cm^3
• Polarizability: 14.351818 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 230°C

Safety Information

• Storage Warning: Toxic/Hygroscopic/Keep Cold