methyl 2-fluoroacetate

• ChemBase ID: 9863
• Molecular Formular: C3H5FO2
• Molecular Mass: 92.0690032
• Monoisotopic Mass: 92.02735762
• SMILES: O=C(CF)OC
• Canonical SMILES: COC(=O)CF
• InChI: InChI=1S/C3H5FO2/c1-6-3(5)2-4/h2H2,1H3
• InChIKey: RJBYSQHLLIHSLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-fluoroacetate
• IUPAC Traditional name: fluoressigsaeure-methylester
• Synonyms: Methyl fluoroacetate; Fluoroacetic acid methyl ester; Methyl 2-fluoroethanoate; Methyl fluoroacetate 98%; Methyl 2-fluoroacetate

Database IDs

• CAS Number: 453-18-9
• MDL Number: MFCD00040096
• PubChem SID: 160973170
• PubChem CID: 9959

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.0036079304
• LogD (pH = 7.4): -0.0036079304
• Log P: -0.0036079304
• Molar Refractivity: 17.4229 cm^3
• Polarizability: 6.9597683 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -40°C
• Boiling Point: 104°C
• Density: 1.17

Safety Information

• Storage Warning: TOXIC; Very Toxic/Corrosive/Flammable
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%; 99%