methyl 2-fluoro-3,3,3-trimethoxypropanoate

• ChemBase ID: 100770
• Molecular Formular: C7H13FO5
• Molecular Mass: 196.1735232
• Monoisotopic Mass: 196.07470174
• SMILES: O(C)C(OC)(C(F)C(=O)OC)OC
• Canonical SMILES: COC(=O)C(C(OC)(OC)OC)F
• InChI: InChI=1S/C7H13FO5/c1-10-6(9)5(8)7(11-2,12-3)13-4/h5H,1-4H3
• InChIKey: OCVWVNNAUUPJJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-fluoro-3,3,3-trimethoxypropanoate
• IUPAC Traditional name: methyl 2-fluoro-3,3,3-trimethoxypropanoate
• Synonyms: Methyl 2-fluoro-3,3,3-trimethoxypropanoate 97%

Database IDs

• CAS Number: 77778-66-6
• MDL Number: MFCD07323646
• PubChem SID: 162086955
• PubChem CID: 4962735

CALCULATED PROPERTIES

• Acid pKa: 15.69043
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.70164543
• LogD (pH = 7.4): 0.70164543
• Log P: 0.70164543
• Molar Refractivity: 41.0938 cm^3
• Polarizability: 16.476315 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 85-87°C/6mm
• Flash Point: 87°C

Safety Information

• Storage Warning: Irritant