methyl 2,2,3,3,4,4,4-heptafluorobutanoate

• ChemBase ID: 9463
• Molecular Formular: C5H3F7O2
• Molecular Mass: 228.0649424
• Monoisotopic Mass: 228.00212688
• SMILES: O=C(C(C(C(F)(F)F)(F)F)(F)F)OC
• Canonical SMILES: COC(=O)C(C(C(F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C5H3F7O2/c1-14-2(13)3(6,7)4(8,9)5(10,11)12/h1H3
• InChIKey: MRPUVAKBXDBGJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,2,3,3,4,4,4-heptafluorobutanoate
• IUPAC Traditional name: methyl 2,2,3,3,4,4,4-heptafluorobutanoate
• Synonyms: Methyl heptafluorobutyrate; Methyl perfluorobutyrate; Methyl heptafluorobutyrate; Heptafluorobutyric acid methyl ester; Methyl heptafluorobutanoate; Methyl heptafluorobutyrate; Methyl perfluorobutanoate 98%; 全氟丁酸甲酯; 七氟丁酸甲酯

Database IDs

• CAS Number: 356-24-1
• EC Number: 206-600-0
• MDL Number: MFCD00000433
• Beilstein Number: 1792131
• PubChem SID: 160972770; 24857036
• PubChem CID: 67741

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4561625
• LogD (pH = 7.4): 2.4561625
• Log P: 2.4561625
• Molar Refractivity: 27.759 cm^3
• Polarizability: 10.815337 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -86°C; -86°C
• Boiling Point: 80-81 °C(lit.); 80-81°C; 80-81°C
• Flash Point: >110°C; >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.472; 1.472 g/mL at 25 °C(lit.)
• Refractive Index: 1.293; 1.2930; n20/D 1.293(lit.)
• Vapor Density: >1 (vs air)

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: true; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280G-P305+P351+P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 98%; 99%
• Linear Formula: CF3CF2CF2CO2CH3