ethyl 2,2-dibromo-2-fluoroacetate

• ChemBase ID: 9645
• Molecular Formular: C4H5Br2FO2
• Molecular Mass: 263.8877032
• Monoisotopic Mass: 261.86403162
• SMILES: O=C(C(Br)(Br)F)OCC
• Canonical SMILES: CCOC(=O)C(Br)(Br)F
• InChI: InChI=1S/C4H5Br2FO2/c1-2-9-3(8)4(5,6)7/h2H2,1H3
• InChIKey: COYRDMUQLSIAEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2,2-dibromo-2-fluoroacetate
• IUPAC Traditional name: ethyl 2,2-dibromo-2-fluoroacetate
• Synonyms: Ethyl dibromofluoroacetate; Dibromofluoroacetic acid ethyl ester; Ethyl dibromofluoroacetate; 2,2-Dibromo-1-ethoxy-2-fluoroethan-1-one; Ethyl dibromofluoroacetate 97%; 二溴氟乙酸乙酯

Database IDs

• CAS Number: 565-53-7
• MDL Number: MFCD00042068
• Beilstein Number: 1762048
• PubChem SID: 160972952
• PubChem CID: 2737168

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1258037
• LogD (pH = 7.4): 2.1258037
• Log P: 2.1258037
• Molar Refractivity: 38.4582 cm^3
• Polarizability: 15.090859 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 82°C/33mm; 82°C/33mm
• Flash Point: >110°C; >110°C(230°F)
• Density: 1.894
• Refractive Index: 1.4633; 1.4635

Safety Information

• Storage Warning: Corrosive/Toxic/Harmful/Lachrymatory; TOXIC, CORROSIVE
• European Hazard Symbols: Corrosive (C); X
• UN Number: UN2922
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 21/22-34
• Safety Statements: 23-26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07
• GHS Hazard statements: H314-H318-H302-H312
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 97%; 99%