methyl 2-bromo-3-fluoropropanoate

• ChemBase ID: 22298
• Molecular Formular: C4H6BrFO2
• Molecular Mass: 184.9916432
• Monoisotopic Mass: 183.95351965
• SMILES: C(=O)(C(CF)Br)OC
• Canonical SMILES: COC(=O)C(CF)Br
• InChI: InChI=1S/C4H6BrFO2/c1-8-4(7)3(5)2-6/h3H,2H2,1H3
• InChIKey: BXTYDNLOFHBZFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-bromo-3-fluoropropanoate
• IUPAC Traditional name: methyl 2-bromo-3-fluoropropanoate
• Synonyms: 2-Bromo-3-fluoropropionic acid methyl ester; 2-Bromo-3-fluoropropionic acid methyl ester; Methyl 2-bromo-3-fluoropropionate; 2-溴-3-氟丙酸甲酯

Database IDs

• MDL Number: MFCD09800641
• PubChem SID: 160985605
• PubChem CID: 5271584

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.0583335
• LogD (pH = 7.4): 1.0583335
• Log P: 1.0583335
• Molar Refractivity: 29.495 cm^3
• Polarizability: 11.850917 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 50-54°C/8mm; 51-53°C/8mm

Safety Information

• Storage Warning: FLAMMABLE, CORROSIVE
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3265
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P280-P303+P361+P353-P305+P351+P338-P310

Product Information

• Purity: 97%