phenyl 2,2,2-trifluoroacetate

• ChemBase ID: 8486
• Molecular Formular: C8H5F3O2
• Molecular Mass: 190.1193096
• Monoisotopic Mass: 190.02416406
• SMILES: O=C(C(F)(F)F)Oc1ccccc1
• Canonical SMILES: O=C(C(F)(F)F)Oc1ccccc1
• InChI: InChI=1S/C8H5F3O2/c9-8(10,11)7(12)13-6-4-2-1-3-5-6/h1-5H
• InChIKey: DVCMYAIUSOSIQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: phenyl 2,2,2-trifluoroacetate
• IUPAC Traditional name: phenyl 2,2,2-trifluoroacetate
• Synonyms: Phenyl trifluoroacetate; Phenyl trifluoroacetate 98%; Phenyl trifluoroacetate; Trifluoroacetic acid phenyl ester; 三氟乙酸苯酯

Database IDs

• CAS Number: 500-73-2
• EC Number: 207-911-4
• MDL Number: MFCD00039232
• PubChem SID: 160971793; 24865841
• PubChem CID: 68143

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7128353
• LogD (pH = 7.4): 2.7128353
• Log P: 2.7128353
• Molar Refractivity: 38.2006 cm^3
• Polarizability: 14.26853 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 146-147 °C(lit.); 146-147°C; 42-44°C/15mm; 71°C/50mm
• Flash Point: 127.4 °F; 52°C; 52°C(127°F); 53 °C
• Density: 1.276; 1.276 g/mL at 25 °C(lit.)
• Refractive Index: 1.4202; 1.422; 1.4230; n20/D 1.419(lit.)

Safety Information

• Storage Warning: Harmful; IRRITANT, FLAMMABLE; Moisture Sensitive
• European Hazard Symbols: Irritant (Xi)
• UN Number: 3272; UN3272
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-36/37/38
• Safety Statements: 16-26-36; 23-26-37
• TSCA Listed: false; 是
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; 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 3

Product Information

• Purity: 97%; 98%
• Linear Formula: C6H5CO2CF3

DETAILS

Sigma Aldrich - 413062

Packaging
25 mL in glass bottle