5,6-Dichloronicotinic acid

HCID 247987CAS 41667-95-2

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

Standard-SMILES: O=C(O)c1cnc(Cl)c(Cl)c1
InChIKey: RNRLTTNKVLFZJS-UHFFFAOYSA-N
Summenformel: C6H3Cl2NO2
Durchschnittliche Molmasse: 192 g/mol
Monoisotopische Masse: 190,9540837

Überblick

for treatment of Alzheimer's disease; structure in first source

Namen und Bezeichner

Bevorzugter Name: 5,6-Dichloronicotinic acid
IUPAC: 5,6-dichloropyridine-3-carboxylic acid
Englischer Name: 5,6-Dichloronicotinic acid
Summenformel: C6H3Cl2NO2
Molmasse: 192

Namen und Synonyme

5,6-Dichloronicotinic acid41667-95-2NSC-63885NJ6BKW4XSWDTXSID20289779RefChem:101138DTXCID602409255,6-Dichloropyridine-3-carboxylic acid5,6-Dichloro-3-pyridinecarboxylic AcidMFCD000751812,3-dichloro-5-carboxypyridine3-PYRIDINECARBOXYLIC ACID, 5,6-DICHLORO-

Weitere Namen anzeigen

2,3-dichloropyridine-5-carboxylic acid5,6-DichL5,6-DichloroTIMTEC-BB SBB003623Avatrhopal Impurity 455,6-DICHLORONICOTINIC AAvatrombopag Impurity 105,6-DichloronicotinicaciAvatroposide impurities16

5,6-DichloronicotinicacidNSC638855.6-dichloronicotinic acid5,6-Dichloro-nicotinic acidCL0206NSC 638855,6-Dichloropyridine-3-carboxylicacidHY-W007398

Datenbank-Bezeichner

CAS: 41667-95-2
PubChem CID: 247987
DTXSID: DTXSID20289779
UNII: NJ6BKW4XSW
EC Number: 609-951-1
Nikkaji: J89.416H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2
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: 164 · 164-168 °C(lit.)
Siedepunkt: 342.1 · 342.1±37.0 °C(Predicted)
Dichte: 1.612 · 1.612±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit: DMSO (Slightly), Methanol (Slightly)
pka: 2.87 · 2.87±0.10(Predicted)
Aggregatzustand: Powder
Farbe: White to beige to tan
BRN: 383740 · 383740
InChI: InChI=1S/C6H3Cl2NO2/c7-4-1-3(6(10)11)2-9-5(4)8/h1-2H,(H,10,11)
InChIKey: RNRLTTNKVLFZJS-UHFFFAOYSA-N
SMILES: C1=NC(Cl)=C(Cl)C=C1C(O)=O
CAS Datenbank: 41667 · 41667-95-2(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (98.4%): 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 64 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (98.4%)

Sicherheitsdaten

wgk: 3
hs_code: 29339900
risk_code: 36/37/38
hazard_code: Xi
safety_code: 22-24/25-36-26
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 Oral

Chemie und Industrie

Anwendungen

Verwenden5,6-Dichloronicotinic acid is a dihalonicotinic acid. It is used in the preparation of 5-chloro-6-iodonicotinic acid by iodine displacement.