methyl 2,2,3,3,3-pentafluoropropanoate

• ChemBase ID: 8784
• Molecular Formular: C4H3F5O2
• Molecular Mass: 178.057436
• Monoisotopic Mass: 178.00532044
• SMILES: O=C(C(C(F)(F)F)(F)F)OC
• Canonical SMILES: COC(=O)C(C(F)(F)F)(F)F
• InChI: InChI=1S/C4H3F5O2/c1-11-2(10)3(5,6)4(7,8)9/h1H3
• InChIKey: JMKJCPUVEMZGEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,2,3,3,3-pentafluoropropanoate
• IUPAC Traditional name: methyl 2,2,3,3,3-pentafluoropropanoate
• Synonyms: Methyl pentafluoropropionate; Pentafluoropropionic acid methyl ester; Methyl pentafluoropropanoate; Methyl pentafluoropropionate; Methyl perfluoropropanoate 99%; Methyl pentafluoropropionate; 五氟苯基 丙酸 甲酯; 五氟丙酸甲酯

Database IDs

• CAS Number: 378-75-6
• EC Number: 206-828-0
• MDL Number: MFCD00000430
• Beilstein Number: 1777501
• PubChem SID: 24858109; 160972091
• PubChem CID: 9783

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7555197
• LogD (pH = 7.4): 1.7555197
• Log P: 1.7555197
• Molar Refractivity: 23.091 cm^3
• Polarizability: 8.921142 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 59-60°C; 59-60°C; 61 °C/739 mmHg(lit.)
• Flash Point: -1°C; -1°C(30°F); 42.8 °F; 6 °C
• Density: 1.393; 1.393 g/mL at 25 °C(lit.)
• Refractive Index: 1.288; 1.2880; 1.2885; n20/D 1.288(lit.)

Safety Information

• Storage Warning: Flammable/Irritant; IRRITANT, FLAMMABLE
• RTECS: UF6475500
• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 3272; UN3272
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11-36/37/38
• Safety Statements: 16-26; 7-26-33-37-43-60
• TSCA Listed: true; 是
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H315-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P210-P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3272 3/PG 2

Product Information

• Purity: 98%; 99%
• Linear Formula: C2F5CO2CH3