propan-2-yl 2,2,2-trifluoroacetate

• ChemBase ID: 6428
• Molecular Formular: C5H7F3O2
• Molecular Mass: 156.1030896
• Monoisotopic Mass: 156.03981412
• SMILES: O(C(C)C)C(=O)C(F)(F)F
• Canonical SMILES: CC(OC(=O)C(F)(F)F)C
• InChI: InChI=1S/C5H7F3O2/c1-3(2)10-4(9)5(6,7)8/h3H,1-2H3
• InChIKey: ASAXRKSDVDALDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 2,2,2-trifluoroacetate
• IUPAC Traditional name: isopropyl 2,2,2-trifluoroacetate
• Synonyms: Trifluoroacetic acid isopropyl ester; Isopropyl trifluoroacetate; Isopropyl trifluoroacetate 98%; Isopropyl trifluoroacetate; 三氟乙酰异丙酯; 三氟乙酸异丙酯

Database IDs

• CAS Number: 400-38-4
• EC Number: 206-922-1
• MDL Number: MFCD00013566
• Beilstein Number: 1764312
• PubChem SID: 160969735; 24863279
• PubChem CID: 78998

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.82826
• LogD (pH = 7.4): 1.82826
• Log P: 1.82826
• Molar Refractivity: 27.5904 cm^3
• Polarizability: 10.455479 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: <-78°C
• Boiling Point: 73 °C/749 mmHg(lit.); 73°C/749mm; 73°C
• Flash Point: 15.8 °F; -8°C; -8°C(17°F); -9 °C
• Density: 1.108; 1.108 g/mL at 25 °C(lit.)
• Refractive Index: 1.319; 1.3190; n20/D 1.319(lit.)

Safety Information

• Storage Warning: FLAMMABLE, CORROSIVE; HIghly Flammable/Corrosive/Lachrymatory/Moisture Sensitive/Store under Argon; Moisture Sensitive
• European Hazard Symbols: Corrosive (C); Flammable (F)
• UN Number: 2924; UN2924
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11-34; 11-34-36/37
• Safety Statements: 16-26-27-36/37/39-45; 9-16-20-23-26-33-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS02; GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H314-H318; H225-H314-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P210-P261-P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2924 3/PG 2

Product Information

• Purity: 97%; 98%; 99%
• Linear Formula: CF3CO2CH(CH3)2

DETAILS

Sigma Aldrich - 374083

Packaging
25, 100 g in glass bottle