2-(2-bromoethoxy)-1,1,1-trifluoroethane

• ChemBase ID: 261110
• Molecular Formular: C4H6BrF3O
• Molecular Mass: 206.9890496
• Monoisotopic Mass: 205.95541147
• SMILES: C(F)(F)(F)COCCBr
• Canonical SMILES: BrCCOCC(F)(F)F
• InChI: InChI=1S/C4H6BrF3O/c5-1-2-9-3-4(6,7)8/h1-3H2
• InChIKey: NNHQFVBLRGDVTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-bromoethoxy)-1,1,1-trifluoroethane
• IUPAC Traditional name: 2-(2-bromoethoxy)-1,1,1-trifluoroethane
• Synonyms: 2-(2-bromoethoxy)-1,1,1-trifluoroethane

Database IDs

• MDL Number: MFCD00461867
• PubChem SID: 164317020
• PubChem CID: 19828971

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9296308
• LogD (pH = 7.4): 1.9296308
• Log P: 1.9296308
• Molar Refractivity: 30.7894 cm^3
• Polarizability: 11.6693735 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156 - 158°C
• Hydrophobicity(logP): 1.337

Product Information

• Purity: 95%