2-Cyanoisonicotinic Acid

HCID 2762513

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Grundinformationen

CAS: 161233-97-2
Standard-SMILES: N#Cc1cc(C(=O)O)ccn1
InChIKey: MPSVJNPESHZCIB-UHFFFAOYSA-N
Summenformel: C7H4N2O2
Durchschnittliche Molmasse: 148,12 g/mol
Monoisotopische Masse: 148,02727737

Namen und Bezeichner

Bevorzugter Name: 2-Cyanoisonicotinic Acid
IUPAC: 2-cyanopyridine-4-carboxylic acid
Englischer Name: 2-CYANO-4-PYRIDINE CARBOXYLIC ACID
Summenformel: C7H4N2O2
Molmasse: 148.12

Namen und Synonyme

2-Cyanoisonicotinic acid161233-97-2DTXSID30376280RefChem:259700DTXCID80327308813-657-02-cyanopyridine-4-carboxylic Acid2-Cyano-4-pyridine carboxylic acid4-PYRIDINECARBOXYLIC ACID, 2-CYANO-2-Cyano-4-pyridinecarboxylic acidMFCD034117292-Cyano- 4-pyridinecarboxylic acid

Weitere Namen anzeigen

Tuobisite Impurity 182-CyanoisonicotinicaciTopirast intermediate 4Topiroxostat Impurity 32Topiroxostat Impurity 47Cyano-4-pyridinecarboxylicacid-Cyano-4-pyridinecarboxylicacid2-Cyano-pyridin-4-carboxylic acid

Topiroxostat Impurity 39SCHEMBL2226500F1967-1760AKOS006278883AB14211AC-14228C3396EN300-100131

Datenbank-Bezeichner

CAS: 161233-97-2
PubChem CID: 2762513
DTXSID: DTXSID30376280
EC Number: 813-657-0

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,4
Polarare Oberfläche (TPSA): 74 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 1
Schwere Atome: 11
Formalladung: 0
Komplexität: 206

Physikochemische Eigenschaften

Schmelzpunkt: 335 °C · 335 °C
Siedepunkt: 478.4 · 478.4±30.0 °C(Predicted)
Dichte: 1.42 · 1.42±0.1 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Aggregatzustand: powder to crystal
pka: 2.81 · 2.81±0.10(Predicted)
Farbe: White to Light yellow
InChI: InChI=1S/C7H4N2O2/c8-4-6-3-5(7(10)11)1-2-9-6/h1-3H,(H,10,11)
InChIKey: MPSVJNPESHZCIB-UHFFFAOYSA-N
SMILES: C1(C#N)=NC=CC(C(O)=O)=C1
CAS Datenbank: 161233 · 161233-97-2

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H301 (20%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, 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 5 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 3 (20%)

Sicherheitsdaten

hs_code: 2933399990
risk_code: 22
hazard_code: Xn

Chemie und Industrie

Anwendungen

Verwenden2-Cyano-4-pyridine carboxylic acid can be used to synthesize a variety of compounds, including benzylisocyanate, thionyl chloride, and chloroformate.