4-Nitrosalicylsure

4-Nitrosalicylic acid

HCID 69266CAS 619-19-2

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Grundinformationen

Standard-SMILES: O=C(O)c1ccc([N+](=O)[O-])cc1O
InChIKey: UKWUOTZGXIZAJC-UHFFFAOYSA-N
Summenformel: C7H5NO5
Durchschnittliche Molmasse: 183,12 g/mol
Monoisotopische Masse: 183,01677226

Namen und Bezeichner

Bevorzugter Name: 4-Nitrosalicylic acid
IUPAC: 2-hydroxy-4-nitrobenzoic acid
Lokaler Name: 4-Nitrosalicylsure
Englischer Name: 4-Nitrosalicylic acid
Summenformel: C7H5NO5
Molmasse: 183.12

Namen und Synonyme

4-Nitrosalicylic acid2-Hydroxy-4-nitrobenzoic acidBenzoic acid, 2-hydroxy-4-nitro-NSC 882EINECS 210-584-0BRN 2213722DTXSID50606954-10-00-00231 (Beilstein Handbook Reference)RefChem:100153DTXCID2043167210-584-0UKWUOTZGXIZAJC-UHFFFAOYSA-N

Weitere Namen anzeigen

4-nitro-salicylicaciP-NITRO SALICYLIC ACID4-NitrosalicylicAcid>2-Hydroxy-nitrobenzoic acidMetoclopramide Impurity 1032-hydroxy-4-nitro-benzoicaci

619-19-24-Nitro-2-hydroxybenzoic acidP-NITROSALICYLIC ACIDSalicylic acid, 4-nitro-MFCD000715054-Nitro-salicylsaure2-hydroxy-4-nitro-benzoic acidF8R8J54RAF

Datenbank-Bezeichner

CAS: 619-19-2
PubChem CID: 69266
DTXSID: DTXSID5060695
ChEMBL: CHEMBL4062583
UNII: F8R8J54RAF
EC Number: 210-584-0
Nikkaji: J62.748H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,3
Polarare Oberfläche (TPSA): 103 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 1
Schwere Atome: 13
Formalladung: 0
Komplexität: 223

Physikochemische Eigenschaften

Schmelzpunkt: 235 · 235-239 °C (lit.)
Siedepunkt: 316.77 °C · 316.77°C (rough estimate)
Dichte: 1.6074 · 1.6074 (rough estimate)
Brechungsindex: 1.628 · 1.6280 (estimate)
storage temp.: Sealed in dry,Room Temperature
pka: 2.11 · 2.11±0.13(Predicted)
Aggregatzustand: Solid or Crystalline Powder
Farbe: White to pale brown
InChI: InChI=1S/C7H5NO5/c9-6-3-4(8(12)13)1-2-5(6)7(10)11/h1-3,9H,(H,10,11)
InChIKey: UKWUOTZGXIZAJC-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=C([N+]([O-])=O)C=C1O
CAS Datenbank: 619 · 619-19-2(CAS DataBase Reference)
EPA chemische Informationen: 2 · Benzoic acid, 2-hydroxy-4-nitro- (619-19-2)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 2.3% (1 of 44) of reports.

Warning

H302 (95.5%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.