2,6-Dichloronicotinic acid

HCID 854047CAS 38496-18-3

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Grundinformationen

Standard-SMILES: O=C(O)c1ccc(Cl)nc1Cl
InChIKey: AJPKQSSFYHPYMH-UHFFFAOYSA-N
Summenformel: C6H3Cl2NO2
Durchschnittliche Molmasse: 192 g/mol
Monoisotopische Masse: 190,9540837

Überblick

2,6-Dichloronicotinic acid is a member of pyridines and an aromatic carboxylic acid.

Namen und Bezeichner

Bevorzugter Name: 2,6-Dichloronicotinic acid
IUPAC: 2,6-dichloropyridine-3-carboxylic acid
Englischer Name: 2,6-Dichloronicotinic acid
Summenformel: C6H3Cl2NO2
Molmasse: 192

Namen und Synonyme

2,6-Dichloronicotinic acid2,6-Dichloropyridine-3-carboxylic acidDTXSID50357536RefChem:445470DTXCID00308593609-561-138496-18-32,6-Dichloro-3-pyridinecarboxylic acidMFCD000755833-PYRIDINECARBOXYLIC ACID, 2,6-DICHLORO-CHEBI:194742CS-W002323

Weitere Namen anzeigen

2,6-dichloro-3-carboxypyridine132453TIMTEC-BB SBB0036252,6-Dichloronicotinic2,6-dichloroniac acidSosimerasib Impurity 12,6-DICHLOROCOTINIC ACID6-Dichloronicotinic acid

HY-W0023232,6-dichloro-pyridine-3-carboxylic acidZ829930522dichloronicotinic acid2,6-dichloronicotinicacid2,6-Dichloro-nicotinic acidA6519AM20070070

Datenbank-Bezeichner

CAS: 38496-18-3
PubChem CID: 854047
DTXSID: DTXSID50357536
ChEMBL: CHEMBL5091458
ChEBI: CHEBI:194742
UNII: T34T3C4C9X
EC Number: 609-561-1
Nikkaji: J1.403.911B

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,3
Polarare Oberfläche (TPSA): 50,2 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 11
Formalladung: 0
Komplexität: 165

Physikochemische Eigenschaften

Schmelzpunkt: 140 · 140-143 °C(lit.)
Siedepunkt: 351.2 · 351.2±37.0 °C(Predicted)
Dichte: 1.612 · 1.612±0.06 g/cm3(Predicted)
Flammpunkt: 230 °F · >230 °F
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit: DMSO, Methanol
pka: 1.77 · 1.77±0.28(Predicted)
Aggregatzustand: Crystalline Powder
Farbe: Off-white or pale yellow
BRN: 136114 · 136114
InChI: InChI=1S/C6H3Cl2NO2/c7-4-2-1-3(6(10)11)5(8)9-4/h1-2H,(H,10,11)
InChIKey: AJPKQSSFYHPYMH-UHFFFAOYSA-N
SMILES: C1(Cl)=NC(Cl)=CC=C1C(O)=O
CAS Datenbank: 38496 · 38496-18-3(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (84%): 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 50 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory InformationStatus: Active Update: 15-01-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/27473

Hazard Classes and CategoriesAcute Tox. 4 (84%)

Sicherheitsdaten

wgk: 3
hs_code: 29333990
risk_code: 36/37/38-22
hazard_code: Xn,Xi
safety_code: 26-36
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen

Verwenden2,6-Dichloronicotinic acid is used for preparation of pyridine derivatives as inhibitors of human 11β hydroxysteroid dehydrogenase type 1 enzyme.