methyl 2-fluoro-2-methylpropanoate

• ChemBase ID: 95119
• Molecular Formular: C5H9FO2
• Molecular Mass: 120.1221632
• Monoisotopic Mass: 120.05865775
• SMILES: O=C(OC)C(C)(C)F
• Canonical SMILES: COC(=O)C(F)(C)C
• InChI: InChI=1S/C5H9FO2/c1-5(2,6)4(7)8-3/h1-3H3
• InChIKey: OEGBOFOVYSOERL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-fluoro-2-methylpropanoate
• IUPAC Traditional name: methyl 2-fluoro-2-methylpropanoate
• Synonyms: Methyl 2-fluoro-2-methylpropanoate 90%; METHYL 2-FLUORO-2-METHYLPROPIONATE; Methyl 2-fluoro-2-methylpropanoate

Database IDs

• CAS Number: 338-76-1
• MDL Number: MFCD03265444
• PubChem SID: 162081769
• PubChem CID: 9793744

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.9979222
• LogD (pH = 7.4): 0.9979222
• Log P: 0.9979222
• Molar Refractivity: 26.6301 cm^3
• Polarizability: 10.535091 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 108-109°C
• Density: 1

Safety Information

• Storage Warning: Flammable

Product Information

• Purity: 95+%; 98%