ethyl 3-bromo-2,2-difluoropropanoate

• ChemBase ID: 143073
• Molecular Formular: C5H7BrF2O2
• Molecular Mass: 217.0086864
• Monoisotopic Mass: 215.9597479
• SMILES: CCOC(=O)C(CBr)(F)F
• Canonical SMILES: CCOC(=O)C(CBr)(F)F
• InChI: InChI=1S/C5H7BrF2O2/c1-2-10-4(9)5(7,8)3-6/h2-3H2,1H3
• InChIKey: PLIFTLNQZPFIPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-bromo-2,2-difluoropropanoate
• IUPAC Traditional name: ethyl 3-bromo-2,2-difluoropropanoate
• Synonyms: Ethyl 3-bromo-2,2-difluoropropionate; 3-溴-2,2-二氟丙酸乙酯

Database IDs

• CAS Number: 111773-24-1
• MDL Number: MFCD15144891
• Beilstein Number: 5328796
• PubChem SID: 162237296
• PubChem CID: 13994422

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0072165
• LogD (pH = 7.4): 2.0072165
• Log P: 2.0072165
• Molar Refractivity: 34.7163 cm^3
• Polarizability: 13.603068 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; 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): C5H7BrF2O2

DETAILS

Sigma Aldrich - 725811

Packaging
500 mg in glass bottle