4-butoxy-1,2-dichloro-1,1,2-trifluorobutane

• ChemBase ID: 93244
• Molecular Formular: C8H13Cl2F3O
• Molecular Mass: 253.0894296
• Monoisotopic Mass: 252.02955506
• SMILES: O(CCC(C(Cl)(F)F)(Cl)F)CCCC
• Canonical SMILES: CCCCOCCC(C(Cl)(F)F)(Cl)F
• InChI: InChI=1S/C8H13Cl2F3O/c1-2-3-5-14-6-4-7(9,11)8(10,12)13/h2-6H2,1H3
• InChIKey: XSOXUCDHVXCXMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-butoxy-1,2-dichloro-1,1,2-trifluorobutane
• IUPAC Traditional name: 4-butoxy-1,2-dichloro-1,1,2-trifluorobutane
• Synonyms: 1-(1-Butoxy)-3,4-dichloro-3,4,4-trifluorobutane

Database IDs

• MDL Number: MFCD00153736
• PubChem SID: 162079929
• PubChem CID: 2736438

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.014604
• LogD (pH = 7.4): 4.014604
• Log P: 4.014604
• Molar Refractivity: 51.2093 cm^3
• Polarizability: 19.468338 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Flammable