CAS 17763-80-3 4-Nitrophenyl trifluoromethanesulfonate (HCID 549870)

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Basic information

CAS: 17763-80-3
Standard SMILES: O=[N+]([O-])c1ccc(OS(=O)(=O)C(F)(F)F)cc1
InChIKey: NDTIXHNCNLKURN-UHFFFAOYSA-N
Molecular formula: C7H4F3NO5S
Average molar mass: 271.17 g/mol
Monoisotopic mass: 270.97622789

Names & identifiers

Preferred name: 4-Nitrophenyl trifluoromethanesulfonate
IUPAC: (4-nitrophenyl) trifluoromethanesulfonate
English name: 4-Nitrophenyl trifluoromethanesulfonate
Molecular formula: C7H4F3NO5S
Molecular weight: 271.17

Names & synonyms

4-Nitrophenyl trifluoromethanesulfonate17763-80-3DTXSID60338553RefChem:100121DTXCID20289638627-475-2NDTIXHNCNLKURN-UHFFFAOYSA-N(4-nitrophenyl) trifluoromethanesulfonateC7H4F3NO5SMFCD001923544-NitrophenyltriflateMethanesulfonic acid, 1,1,1-trifluoro-, 4-nitrophenyl ester

Show more names

4-NitrophenylTrifluoromethanesulfonate>4-Nitrophenyltrifluoromethanesulphonate99%4-Nitrophenyl trifluoromethanesulfonate 99%4-Nitrophenyl trifluoromethanesulphonate 99%4-Nitrophenyl trifluoroMethanesulfonate, 99% 5GR

trifluoromethanesulfonic acid 4-nitrophenyl ester4-nitrophenyltrifluoromethanesulfonate4-Nitrophenyl trifluoromethanesulphonate4-Nitrophenyl triflate4-Nitrophenyl trifluoromethanesulfonate,99%SCHEMBL37687CS-M2922AKOS003672484

Database identifiers

CAS: 17763-80-3
PubChem CID: 549870
DTXSID: DTXSID60338553

Properties

Computed structural properties

XLogP: 2.5
Topological polar surface area: 97.6 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 8
Rotatable bonds: 2
Heavy atoms: 17
Formal charge: 0
Complexity: 374

Physicochemical properties

Melting point: 52 · 52-55 °C(lit.)
Boiling point: 331.4 · 331.4±42.0 °C(Predicted)
Density: 1.666 · 1.666±0.06 g/cm3(Predicted)
storage temp.: Keep Cold
solubility: soluble in Methanol
form: Crystalline Powder
color: Yellow
Sensitive: Moisture Sensitive
BRN: 1998336 · 1998336
UNSPSC Code: 12352100 · 12352100
Symbol(GHS): 5 · GHS05,GHS06
Signal word: Danger
Hazard statements: 302 · H302-H312-H318-H331-H314
Precautionary statements: 280 · P280-P305+P351+P338-P310-P260h-P301+P330+P331-P303+P361+P353-P405-P501a
Hazard Codes: C
Risk Statements: 34 · 34

Safety & regulation

Safety data

wgk: 3
ridadr: UN 3261 8/PG 3
hs_code: 29089990
risk_code: 34
Signal word: Danger
Symbol(GHS): GHS05,GHS06
hazard_code: C
hazard_note: Corrosive/Harmful/Keep Cold
safety_code: 26-36/37/39-45
hazard_class: 8
packing_group: III
Hazard statements: H302-H312-H318-H331-H314
Limited Quantities: 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Precautionary statements: P280-P305+P351+P338-P310-P260h-P301+P330+P331-P303+P361+P353-P405-P501a

Chemistry & industry

Applications · 1 item

Uses4-Nitrophenyl trifluoromethanesulfonate (4-nitrophenyltriflate) may be used in the following studies:As a triflating agent in the synthesis of aryl triflates.As a reagent in the synthesis of aryl nonaflate.As a reagent for palladium catalyzed coupling reactions with different substrates.