3-Nitrosalicylic acid

HCID 6807CAS 85-38-1

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Grundinformationen

Standard-SMILES: O=C(O)c1cccc([N+](=O)[O-])c1O
InChIKey: WWWFHFGUOIQNJC-UHFFFAOYSA-N
Summenformel: C7H5NO5
Durchschnittliche Molmasse: 183,12 g/mol
Monoisotopische Masse: 183,01677226

Namen und Bezeichner

Bevorzugter Name: 3-Nitrosalicylic acid
IUPAC: 2-hydroxy-3-nitrobenzoic acid
Englischer Name: 3-Nitrosalicylic acid
Summenformel: C7H5NO5
Molmasse: 183.12

Namen und Synonyme

3-Nitrosalicylic acid2-Hydroxy-3-nitrobenzoic acidSalicylic acid, 3-nitro-Benzoic acid, 2-hydroxy-3-nitro-NSC 182Salicylic acid, 3-nitroBRN 2213132UNII-47661X4L2CAI3-08930DTXSID80234048NSC-18247661X4L2C

Weitere Namen anzeigen

Aids019404AKOS 94104Aids-019404AURORA KA-2532RARECHEM AL BE 02723-nitro-salicylicaciMesalazine Impurity R

4-10-00-00228 (Beilstein Handbook Reference)3-NITROSALICYLIC ACID [MI]MESALAZINE IMPURITY R [EP IMPURITY]MESALAZINE IMPURITY R (EP IMPURITY)RefChem:95051DTXCID80156539628-816-8WWWFHFGUOIQNJC-UHFFFAOYSA-N

Datenbank-Bezeichner

CAS: 85-38-1
PubChem CID: 6807
DTXSID: DTXSID80234048
UNII: 47661X4L2C
EC Number: 628-816-8
Nikkaji: J3.886E

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,4
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: 142 · 142-147 °C
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
Löslichkeit: DMSO (Sparingly), Methanol (Slightly)
pka: 1 · pK1:1.87 (25°C)
Aggregatzustand: Solid
Farbe: Pale Beige to Beige
Wasserlöslichkeit: 1.3 g/L · 1.3g/L(16 ºC)
Merck: 14 · 14,6631
BRN: 2213132 · 2213132
InChI: InChI=1S/C7H5NO5/c9-6-4(7(10)11)2-1-3-5(6)8(12)13/h1-3,9H,(H,10,11)
InChIKey: WWWFHFGUOIQNJC-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=CC([N+]([O-])=O)=C1O
CAS Datenbank: 85 · 85-38-1(CAS DataBase Reference)
NIST chemische Informationen: 3 · Salicylic acid, 3-nitro(85-38-1)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

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 42 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
hs_code: 29182900
RTECS-Nr.: VO5300000
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden3-Nitrosalicylic acid (3NSA) is generally used as a corrosion inhibitor. It can be used as a supporting electrolyte for the electrodeposition of pyrrole on zinc for corrosion protection. 3NSA can also be used as a ligand for the synthesis of complexes with iron and aluminum for chelating therapy.