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

• ChemBase ID: 262942
• Molecular Formular: C5H8ClF3O
• Molecular Mass: 176.5646296
• Monoisotopic Mass: 176.02157722
• SMILES: C(F)(F)(F)COCCCCl
• Canonical SMILES: ClCCCOCC(F)(F)F
• InChI: InChI=1S/C5H8ClF3O/c6-2-1-3-10-4-5(7,8)9/h1-4H2
• InChIKey: USXNIUALXMBUCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09809857
• PubChem SID: 164318852
• PubChem CID: 24689325

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8040953
• LogD (pH = 7.4): 1.8040953
• Log P: 1.8040953
• Molar Refractivity: 32.6713 cm^3
• Polarizability: 12.179481 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.526

Product Information

• Purity: 95%