Methyl4,6-dichloronicotinate

HCID 2764083CAS 65973-52-6

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Grundinformationen

Standard-SMILES: COC(=O)c1cnc(Cl)cc1Cl
InChIKey: JEJMDUMJSZTJTI-UHFFFAOYSA-N
Summenformel: C7H5Cl2NO2
Durchschnittliche Molmasse: 206,02 g/mol
Monoisotopische Masse: 204,96973376

Namen und Bezeichner

Bevorzugter Name: Methyl4,6-dichloronicotinate
IUPAC: methyl 4,6-dichloropyridine-3-carboxylate
Englischer Name: Methyl 4,6-dichloronicotinate
Summenformel: C7H5Cl2NO2
Molmasse: 206.03

Namen und Synonyme

Methyl4,6-dichloronicotinateRefChem:818496689-863-8methyl 4,6-dichloronicotinate65973-52-6methyl 4,6-dichloropyridine-3-carboxylateMFCD041257324,6-Dichloronicotinic acid methyl esterBionet2_001679SCHEMBL474122CL0171SY007499

Weitere Namen anzeigen

4,6-dichloronicotinate1005596-dichloronicotinateMethyl 4,6-dichloronicotiteMethyl 4,6-dichloronitinateMethyl 4,6-dichloronicotinteMethy14,6-dichloronicotinateMethyl 4,6-dichloronicotinate 95+%

5X-08014,6-Dichloro-nicotinic acid methyl esterBCP057783-PYRIDINECARBOXYLIC ACID, 4,6-DICHLORO-, METHYL ESTERA8921METHYL 4,6-DICHLORO-3-PYRIDINECARBOXYLATEmethyl-4,6-dichloronicotinateMethyl 4,6-dichloro-nicotinate

Datenbank-Bezeichner

CAS: 65973-52-6
PubChem CID: 2764083
DTXSID: DTXSID30377292
EC Number: 689-863-8

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,3
Polarare Oberfläche (TPSA): 39,2 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 2
Schwere Atome: 12
Formalladung: 0
Komplexität: 177

Physikochemische Eigenschaften

Schmelzpunkt: 41 · 41-43°
Siedepunkt: 260 · 260.0±35.0 °C(Predicted)
Dichte: 1.426 · 1.426±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
Aggregatzustand: Solid
pka: -1.24 · -1.24±0.10(Predicted)
Farbe: White to Almost white
InChI: InChI=1S/C7H5Cl2NO2/c1-12-7(11)4-3-10-6(9)2-5(4)8/h2-3H,1H3
InChIKey: JEJMDUMJSZTJTI-UHFFFAOYSA-N
SMILES: C1=NC(Cl)=CC(Cl)=C1C(OC)=O
CAS Datenbank: 65973 · 65973-52-6

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (40%): 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 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. 4 (40%)

Sicherheitsdaten

hs_code: 29339900
risk_code: 22
hazard_code: Xn
safety_code: 24/25
hazard_class: IRRITANT

Chemie und Industrie

Anwendungen · 1 Eintrag

VerwendenMethyl 4,6-dichloronicotinate could be used to synthesize 4,6-dichloronicotinic acid. Specifically, to a solution of methyl 4,6-dichloronicotinate in a mixture of THF (400 mL), MeOH (100 mL), and H2O (100 mL), a solution of NaOH (10 g) in 40 mL H2O was added. The mixture was stirred for 40 min at room temperature. Then, the solvents were reduced and acidified with concentrated HCl to a pH of about 2. It was extracted using a mixture of Et2O/EtOAc, and the organic layer was dried with Na2SO4. The solvents were removed, and the residue was dried in vacuo to obtain 4,6-dichloronicotinic acid as a white solid (12.3 g, 69% yield).