methyl 2,3,3,3-tetrafluoro-2-methoxypropanoate

• ChemBase ID: 11801
• Molecular Formular: C5H6F4O3
• Molecular Mass: 190.0929528
• Monoisotopic Mass: 190.02530693
• SMILES: O=C(OC)C(C(F)(F)F)(F)OC
• Canonical SMILES: COC(=O)C(C(F)(F)F)(OC)F
• InChI: InChI=1S/C5H6F4O3/c1-11-3(10)4(6,12-2)5(7,8)9/h1-2H3
• InChIKey: CAWRUEZRLRNISR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,3,3,3-tetrafluoro-2-methoxypropanoate
• IUPAC Traditional name: methyl 2,3,3,3-tetrafluoro-2-methoxypropanoate
• Synonyms: Methyl 2-methoxytetrafluoropropionate; Methyl 2-methoxytetrafluoropropionate 98%

Database IDs

• CAS Number: 10186-63-7
• MDL Number: MFCD00155951
• PubChem SID: 160975108
• PubChem CID: 2775434

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6383153
• LogD (pH = 7.4): 1.6383153
• Log P: 1.6383153
• Molar Refractivity: 29.2231 cm^3
• Polarizability: 11.3237915 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 40-41°C/21mm

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 99%