ethyl 2-fluoro-2-methylpropanoate

• ChemBase ID: 29834
• Molecular Formular: C6H11FO2
• Molecular Mass: 134.1487432
• Monoisotopic Mass: 134.07430781
• SMILES: C(=O)(C(C)(C)F)OCC
• Canonical SMILES: CCOC(=O)C(F)(C)C
• InChI: InChI=1S/C6H11FO2/c1-4-9-5(8)6(2,3)7/h4H2,1-3H3
• InChIKey: CJRQQJKWNULSFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-fluoro-2-methylpropanoate
• IUPAC Traditional name: ethyl 2-fluoro-2-methylpropanoate
• Synonyms: Ethyl 2-fluoroisobutyrate; 2-Fluoroisobutyric acid ethyl ester; Ethyl 2-fluoroisobutyrate; Ethyl 2-fluoro-2-methylpropionate; Ethyl 2-fluoro-2-methylpropanoate; 2-氟异丁酸乙酯

Database IDs

• CAS Number: 55816-69-8
• MDL Number: MFCD08062432
• PubChem SID: 160993141
• PubChem CID: 10898763

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.3547301
• LogD (pH = 7.4): 1.3547301
• Log P: 1.3547301
• Molar Refractivity: 31.3787 cm^3
• Polarizability: 12.342371 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 120-126°C; 122-126°C; 122-126°C
• Flash Point: 33°C

Safety Information

• Storage Warning: Flammable/Toxic; TOXIC, FLAMMABLE
• European Hazard Symbols: Toxic (T)
• UN Number: UN1992
• Hazard Class: 3
• Packing Group: III
• Risk Statements: 10-23/24/25
• Safety Statements: 36/37-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS02; GHS06
• GHS Hazard statements: H301-H311-H331-H226
• GHS Precautionary statements: P210-P280H-P309-P310

Product Information

• Purity: 97%