ethyl 3,3-difluorobutanoate

• ChemBase ID: 142434
• Molecular Formular: C6H10F2O2
• Molecular Mass: 152.1392064
• Monoisotopic Mass: 152.064886
• SMILES: CCOC(=O)CC(C)(F)F
• Canonical SMILES: CCOC(=O)CC(F)(F)C
• InChI: InChI=1S/C6H10F2O2/c1-3-10-5(9)4-6(2,7)8/h3-4H2,1-2H3
• InChIKey: JSMRUPPAFDYIRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3,3-difluorobutanoate
• IUPAC Traditional name: ethyl 3,3-difluorobutanoate
• Synonyms: 3,3-Difluorobutyric acid ethyl ester; Ethyl 3,3-difluorobutyrate; 3,3-二氟丁酸乙酯

Database IDs

• CAS Number: 2368-93-6
• MDL Number: MFCD15144889
• Beilstein Number: 1759658
• PubChem SID: 162236664
• PubChem CID: 12617117

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.1036215
• LogD (pH = 7.4): 1.1036215
• Log P: 1.1036215
• Molar Refractivity: 31.8529 cm^3
• Polarizability: 12.23208 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• 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; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H302-H315-H319-H332-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• Supplemental Hazard Statements: In use may form flammable/explosive vapour-air mixture.

Product Information

• Purity: ≥96.0%
• Empirical Formula (Hill Notation): C6H10F2O2

DETAILS

Sigma Aldrich - 725781

Packaging
500 mg in glass bottle