Pyridin-N-oxyd-4-carbonsure

4-Pyridinecarboxylic acid, 1-oxide

HCID 26130CAS 13602-12-5

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Grundinformationen

Standard-SMILES: O=C(O)c1cc[n+]([O-])cc1
InChIKey: QCWTWMJMLSKQCJ-UHFFFAOYSA-N
Summenformel: C6H5NO3
Durchschnittliche Molmasse: 139,11 g/mol
Monoisotopische Masse: 139,02694302

Überblick

Isonicotinic acid N-oxide is a member of pyridines and an aromatic carboxylic acid.

Namen und Bezeichner

Bevorzugter Name: 4-Pyridinecarboxylic acid, 1-oxide
IUPAC: 1-oxidopyridin-1-ium-4-carboxylic acid
Lokaler Name: Pyridin-N-oxyd-4-carbonsure
Englischer Name: Pyridine-4-carboxylic acid N-oxide
Summenformel: C6H5NO3
Molmasse: 139.11

Namen und Synonyme

4-Pyridinecarboxylic acid 1-oxide4-Pyridinecarboxylic acid, 1-oxidePyridin-N-oxide-4-carboxylic acidEINECS 237-086-6NSC 63044DTXSID6065557RefChem:526632DTXCID5034355237-086-613602-12-5ISONICOTINIC ACID N-OXIDEPyridine-4-carboxylic Acid N-Oxide

Weitere Namen anzeigen

RARECHEM AL BO 1255Tuobisite Impurity 114-Carboxypyridine N-oxideisonicotinic-N-oxide acidIsonicotinicAcidN-Oxide>Isonicotinic acid N-oxide,99%Isonicotinic acid N-oxide 99%

4-Carboxypyridine 1-oxide4-carboxypyridin-1-ium-1-olateIsonicotinic acid 1-oxide1-oxidopyridin-1-ium-4-carboxylic acidC6H5NO3MFCD000062091-hydroxypyridine-4-carboxylic acid4-Carboxypyridine1-oxide

Datenbank-Bezeichner

CAS: 13602-12-5
PubChem CID: 26130
DTXSID: DTXSID6065557
ChEBI: CHEBI:169994
EC Number: 237-086-6
Nikkaji: J277.953F、J3.328.514K

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -0,6
Polarare Oberfläche (TPSA): 62,8 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 10
Formalladung: 0
Komplexität: 129

Physikochemische Eigenschaften

Schmelzpunkt: 270 · 270-271 °C(lit.)
Siedepunkt: 255.04 °C · 255.04°C (rough estimate)
Dichte: 1.4429 · 1.4429 (rough estimate)
Brechungsindex: 1.5423 · 1.5423 (estimate)
storage temp.: 2 · 2-8°C
pka: 3.66 · 3.66±0.10(Predicted)
Aggregatzustand: powder to crystal
Farbe: White to Light yellow to Light red
BRN: 119571 · 119571
InChI: InChI=1S/C6H5NO3/c8-6(9)5-1-3-7(10)4-2-5/h1-4H,(H,8,9)
InChIKey: QCWTWMJMLSKQCJ-UHFFFAOYSA-N
SMILES: C1[N+]([O-])=CC=C(C(O)=O)C=1
LogP: -1.52 · -1.520 (est)
CAS Datenbank: 13602 · 13602-12-5(CAS DataBase Reference)
EPA chemische Informationen: 4 · 4-Pyridinecarboxylic acid 1-oxide (13602-12-5)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 32.8% (22 of 67) of reports.

Warning

H315 (67.2%): 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 67 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory InformationIsonicotinic Acid-N-Oxide: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

Hazard Classes and CategoriesSkin Irrit. 2 (67.2%)

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
hs_code: 2933399990
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

Verwendung und Herstellung

General Manufacturing Information4-Pyridinecarboxylic acid, 1-oxide: ACTIVE

Anwendungen

VerwendenIsonicotinic acid N-oxide was used in the synthesis of three-dimensional coordination polymers based on inorganic lanthanide(II) sulfate skeletons.