CAS 197520-71-1 2,3,4-Trifluoro-5-nitrobenzoic acid (HCID 15871241)

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Grundinformationen

CAS: 197520-71-1
Standard-SMILES: O=C(O)c1cc([N+](=O)[O-])c(F)c(F)c1F
InChIKey: BCMIOBTWFPSPJJ-UHFFFAOYSA-N
Summenformel: C7H2F3NO4
Durchschnittliche Molmasse: 221,09 g/mol
Monoisotopische Masse: 220,9935922

Namen und Bezeichner

Bevorzugter Name: 2,3,4-Trifluoro-5-nitrobenzoic acid
IUPAC: 2,3,4-trifluoro-5-nitrobenzoic acid
Englischer Name: 2,3,4-Trifluoro-5-Nitro-Benzoic Acid
Summenformel: C7H2F3NO4
Molmasse: 221.09

Namen und Synonyme

197520-71-12,3,4-TRIFLUORO-5-NITROBENZOIC ACIDDTXSID00579029RefChem:244019DTXCID50529796800-139-45-Nitro-2,3,4-trifluorobenzoic acid2,3,4-Trifluoro-5-nitro-benzoic acidBenzoic acid, 2,3,4-trifluoro-5-nitro-MFCD09753762AKOS0158930552,3,4-Trifluoro-5-nitro benzoic acid

Weitere Namen anzeigen

2,3,4-Trifluoro-5-Nitro-Benzoic Acid, 10 mM in DMSO

SY0052942,3,4-TRIFLUORO-5-NITROBENZOICACIDRUBIDIUMHEXAFLUOROARSENATEAM61390FT-0701481KKV72G7WZQBCMIOBTWFPSPJJ-UHFFFAOYorb1298092

Datenbank-Bezeichner

CAS: 197520-71-1
PubChem CID: 15871241
DTXSID: DTXSID00579029
UNII: KKV72G7WZQ
EC Number: 800-139-4

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,6
Polarare Oberfläche (TPSA): 83,1 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 7
Frei drehbare Bindungen: 1
Schwere Atome: 15
Formalladung: 0
Komplexität: 282

Physikochemische Eigenschaften

Schmelzpunkt: 130 · 130-132°
Siedepunkt: 349.7 · 349.7±42.0 °C(Predicted)
Dichte: 1.748 · 1.748
storage temp.: 2 · 2-8°C
pka: 2.3 · 2.30±0.12(Predicted)
Aggregatzustand: powder
Farbe: White to off white
InChI: InChI=1S/C7H2F3NO4/c8-4-2(7(12)13)1-3(11(14)15)5(9)6(4)10/h1H,(H,12,13)
InChIKey: BCMIOBTWFPSPJJ-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC([N+]([O-])=O)=C(F)C(F)=C1F

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 4.8% (1 of 21) of reports.

Danger

H314 (19%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 21 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.