1-bromo-3-(2,2,2-trifluoroethoxy)propane

• ChemBase ID: 278138
• Molecular Formular: C5H8BrF3O
• Molecular Mass: 221.0156296
• Monoisotopic Mass: 219.97106154
• SMILES: C(F)(F)(F)COCCCBr
• Canonical SMILES: BrCCCOCC(F)(F)F
• InChI: InChI=1S/C5H8BrF3O/c6-2-1-3-10-4-5(7,8)9/h1-4H2
• InChIKey: SRAVJVCBIFCNAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-3-(2,2,2-trifluoroethoxy)propane
• IUPAC Traditional name: 1-bromo-3-(2,2,2-trifluoroethoxy)propane
• Synonyms: 1-bromo-3-(2,2,2-trifluoroethoxy)propane

Database IDs

• MDL Number: MFCD11102050
• PubChem SID: 164334048
• PubChem CID: 43135433

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9895905
• LogD (pH = 7.4): 1.9895905
• Log P: 1.9895905
• Molar Refractivity: 35.6548 cm^3
• Polarizability: 13.372572 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.666

Product Information

• Purity: 95%