ethyl 4,4-difluoropentanoate

• ChemBase ID: 142821
• Molecular Formular: C7H12F2O2
• Molecular Mass: 166.1657864
• Monoisotopic Mass: 166.08053606
• SMILES: CCOC(=O)CCC(C)(F)F
• Canonical SMILES: CCOC(=O)CCC(F)(F)C
• InChI: InChI=1S/C7H12F2O2/c1-3-11-6(10)4-5-7(2,8)9/h3-5H2,1-2H3
• InChIKey: BMPDDDGLNXKZFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4,4-difluoropentanoate
• IUPAC Traditional name: ethyl 4,4-difluoropentanoate
• Synonyms: Ethyl 4,4-difluoropentanoate; Ethyl 4,4-difluorovalerate; 4,4-二氟戊酸乙酯

Database IDs

• CAS Number: 659-72-3
• MDL Number: MFCD15144890
• Beilstein Number: 1906601
• PubChem SID: 162237047
• PubChem CID: 12696174

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.1635813
• LogD (pH = 7.4): 1.1635813
• Log P: 1.1635813
• Molar Refractivity: 36.7183 cm^3
• Polarizability: 14.020801 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 131 °F; 55 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 10-18-20/22-36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS02; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H301-H315-H319-H332-H335
• GHS Precautionary statements: P261-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Supplemental Hazard Statements: In use may form flammable/explosive vapour-air mixture.

Product Information

• Purity: ≥95.0%
• Empirical Formula (Hill Notation): C7H12F2O2

DETAILS

Sigma Aldrich - 725803

Packaging
250 mg in glass bottle