methyl 2,3,3,3-tetrafluoro-2-(heptafluoropropoxy)propanoate

• ChemBase ID: 6437
• Molecular Formular: C7H3F11O3
• Molecular Mass: 344.0793552
• Monoisotopic Mass: 343.99065438
• SMILES: O=C(C(OC(C(C(F)(F)F)(F)F)(F)F)(C(F)(F)F)F)OC
• Canonical SMILES: COC(=O)C(C(F)(F)F)(OC(C(C(F)(F)F)(F)F)(F)F)F
• InChI: InChI=1S/C7H3F11O3/c1-20-2(19)3(8,5(11,12)13)21-7(17,18)4(9,10)6(14,15)16/h1H3
• InChIKey: DSKGYKJXZRFRDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,3,3,3-tetrafluoro-2-(heptafluoropropoxy)propanoate
• IUPAC Traditional name: methyl 2,3,3,3-tetrafluoro-2-(heptafluoropropoxy)propanoate
• Synonyms: Methyl perfluoro(2-methyl-3-oxahexanoate) 97%; Perfluoro(2-methyl-3-oxahexanoic acid) methyl ester; Methyl 2,3,3,3-tetrafluoro-2-(perfluoropropoxy)propanoate

Database IDs

• CAS Number: 13140-34-6
• MDL Number: MFCD00042358
• PubChem SID: 160969744
• PubChem CID: 139392

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.142193
• LogD (pH = 7.4): 4.142193
• Log P: 4.142193
• Molar Refractivity: 39.9063 cm^3
• Polarizability: 15.462409 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 115-117°C
• Flash Point: none°C

Safety Information

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

Product Information

• Purity: 97%