4-nitrophenyl 2,2,2-trifluoroacetate

• ChemBase ID: 12028
• Molecular Formular: C8H4F3NO4
• Molecular Mass: 235.1168696
• Monoisotopic Mass: 235.00924227
• SMILES: C(=O)(Oc1ccc(cc1)[N+](=O)[O-])C(F)(F)F
• Canonical SMILES: O=C(C(F)(F)F)Oc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C8H4F3NO4/c9-8(10,11)7(13)16-6-3-1-5(2-4-6)12(14)15/h1-4H
• InChIKey: JFOIBTLTZWOAIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitrophenyl 2,2,2-trifluoroacetate
• IUPAC Traditional name: 4-nitrophenyl 2,2,2-trifluoroacetate
• Synonyms: 4-Nitrophenyl trifluoroacetate; 4-Nitrophenyl trifluoroacetate; p-NITROPHENYLTRIFLUOROACETATE; 4-Nitrophenyl trifluoroacetate 99%; 4-Nitrophenyl trifluoroacetate; Sakakibara's Reagent; p-NITROPHENYL TRIFLUOROACETATE; 对硝基三氟乙酸苯酯

Database IDs

• CAS Number: 658-78-6
• EC Number: 211-524-6
• MDL Number: MFCD00007324
• Beilstein Number: 658785
• PubChem SID: 24897562; 160975335; 24889544
• PubChem CID: 69569

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6528196
• LogD (pH = 7.4): 2.6528196
• Log P: 2.6528196
• Molar Refractivity: 45.5253 cm^3
• Polarizability: 16.444925 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 35-39 °C(lit.); 35-39°C; 36-38 °C; 37-39°C
• Boiling Point: 120 °C/12 mmHg(lit.); 120°C/12mm
• Flash Point: >110°C; 110 °C; 230 °F

Safety Information

• Storage Condition: 2-8°C, Desiccate
• Storage Warning: Harmful/Irritant/Keep Cold; IRRITANT, MOISTURE SENSITIVE
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (GC); 99%
• Grade: purum
• Linear Formula: CF3CO2C6H4NO2

DETAILS

MP Biomedicals - 02151769

Off-white to light yellow powder Reagent for preparation of nitrophenyl esters of amino acids.

MP Biomedicals - 05222228

MP Biomedicals Rare Chemical collection

Apollo Scientific Ltd - PC4315

Useful reagent for trifluoroacetylation of amines & for peptide coupling: Bull Chem Soc, Japan., 37, 1231(1964)

Sigma Aldrich - N22657

Packaging
5, 25 g in glass bottle

Sigma Aldrich - 91735

Other Notes
Reagent for the preparation of 4-nitrophenyl active esters from acids1,2