CAS 658-78-6 4-Nitrophenyl trifluoroacetate (HCID 69569)

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Basic information

CAS: 658-78-6
Standard SMILES: O=C(Oc1ccc([N+](=O)[O-])cc1)C(F)(F)F
InChIKey: JFOIBTLTZWOAIC-UHFFFAOYSA-N
Molecular formula: C8H4F3NO4
Average molar mass: 235.12 g/mol
Monoisotopic mass: 235.00924227

Names & identifiers

Preferred name: 4-Nitrophenyl trifluoroacetate
IUPAC: (4-nitrophenyl) 2,2,2-trifluoroacetate
English name: 4-NITROPHENYL TRIFLUOROACETATE
Molecular formula: C8H4F3NO4
Molecular weight: 235.12

Names & synonyms

4-Nitrophenyl trifluoroacetateAcetic acid, trifluoro-, 4-nitrophenyl esterTrifluoroacetic Acid 4-Nitrophenyl EsterH23CZQ62HCEINECS 211-524-6NSC 93909NSC-93909Acetic acid, 2,2,2-trifluoro-, 4-nitrophenyl esterDTXSID7060960Trifluoroacetic acid, 4-nitrophenyl esterRefChem:100120DTXCID4044660

Show more names

TFAONPTrifluoro-AcSAKAKI BARA'S REAGENT4-Nitrophenyltrifluoracetatp-Nitrophenyl trifuoroacetateNITROPHENYLTRIFLUOROACETATE(4-)4-Nitrophenyltrifluoroacetate99%4-Nitrophenyl trifluoroacetate 99%

211-524-6JFOIBTLTZWOAIC-UHFFFAOYSA-N658-78-64-nitrophenyl 2,2,2-trifluoroacetatep-Nitrophenyl trifluoroacetate(4-nitrophenyl) 2,2,2-trifluoroacetateTrifluoroacetic acid p-nitrophenyl esterMFCD00007324

Database identifiers

CAS: 658-78-6
PubChem CID: 69569

Properties

Computed structural properties

XLogP: 2.6
Topological polar surface area: 72.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 7
Rotatable bonds: 2
Heavy atoms: 16
Formal charge: 0
Complexity: 278

Physicochemical properties

Melting point: 35 · 35-39 °C (lit.)
Boiling point: 120 °C/12 · 120 °C/12 mmHg (lit.)
Density: 1.5675 · 1.5675 (estimate)
Flash point: 230 °F · >230 °F
storage temp.: Inert atmosphere,Room Temperature
solubility: almost transparency in Methanol
form: powder to lump to clear liquid
color: White or Colorless to Yellow
BRN: 658785 · 658785
Major Application: peptide synthesis
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
SMILES: C(OC1=CC=C([N+]([O-])=O)C=C1)(=O)C(F)(F)F
CAS DataBase Reference: 658 · 658-78-6(CAS DataBase Reference)
FDA UNII: 23 CZQ62HC · H23CZQ62HC

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.