ethyl 2,2-difluorohexanoate

• ChemBase ID: 97615
• Molecular Formular: C8H14F2O2
• Molecular Mass: 180.1923664
• Monoisotopic Mass: 180.09618613
• SMILES: O(C(=O)C(CCCC)(F)F)CC
• Canonical SMILES: CCCCC(C(=O)OCC)(F)F
• InChI: InChI=1S/C8H14F2O2/c1-3-5-6-8(9,10)7(11)12-4-2/h3-6H2,1-2H3
• InChIKey: XTUTXYBGTIFZFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2,2-difluorohexanoate
• IUPAC Traditional name: ethyl 2,2-difluorohexanoate
• Synonyms: Ethyl 2,2-difluorocaproate; Ethyl 2,2-difluorohexanoate

Database IDs

• CAS Number: 74106-81-3
• MDL Number: MFCD11007687
• PubChem SID: 162084211
• PubChem CID: 10464909

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6969976
• LogD (pH = 7.4): 2.6969976
• Log P: 2.6969976
• Molar Refractivity: 40.9745 cm^3
• Polarizability: 15.821369 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 83-85°C/15mm

Safety Information

• Storage Warning: Flammable/Harmful/Irritant