Methyl 4-Chloropicolinate

HCID 820890CAS 24484-93-3

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Grundinformationen

Standard-SMILES: COC(=O)c1cc(Cl)ccn1
InChIKey: VTENWIPSWAMPKI-UHFFFAOYSA-N
Summenformel: C7H6ClNO2
Durchschnittliche Molmasse: 171,58 g/mol
Monoisotopische Masse: 171,0087061

Namen und Bezeichner

Bevorzugter Name: Methyl 4-Chloropicolinate
IUPAC: methyl 4-chloropyridine-2-carboxylate
Englischer Name: Methyl 4-chloropicolinate
Summenformel: C7H6ClNO2
Molmasse: 171.58

Namen und Synonyme

24484-93-3Methyl 4-ChloropicolinateDTXSID20356253RefChem:355677DTXCID30307312677-529-4methyl 4-chloropyridine-2-carboxylate4-Chloro-pyridine-2-carboxylic acid methyl ester2-PYRIDINECARBOXYLIC ACID, 4-CHLORO-, METHYL ESTER4-Chloro-2-pyridinecarboxylic Acid Methyl Estermethyl 4-chloro-2-pyridinecarboxylate4-Chloropicolinic Acid Methyl Ester

Weitere Namen anzeigen

4-chloropicolinateEOS-62380IFLAB-BB F2108-0101Sorafenib Impurity 01oro-2-pyridinecarboxyLMethyl 4-chloropicolite

MFCD041161834-Chloropyridine-2-carboxylic acid methyl esterMethyl4-chloropicolinateSS4GRT8SQE4-Chloro-pyridine-2-carboxylicacidmethylesterSCHEMBL177762SCHEMBL4927916SCHEMBL30142073

Datenbank-Bezeichner

CAS: 24484-93-3
PubChem CID: 820890
DTXSID: DTXSID20356253
UNII: SS4GRT8SQE
EC Number: 677-529-4
Nikkaji: J1.145.122E

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,7
Polarare Oberfläche (TPSA): 39,2 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 2
Schwere Atome: 11
Formalladung: 0
Komplexität: 151

Physikochemische Eigenschaften

Schmelzpunkt: 50 · 50-52
Siedepunkt: 105 · 105-111 °C(Press: 2-3 Torr)
Dichte: 1.294 · 1.294±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit: Chloroform (Slightly), Methanol (Slightly)
Aggregatzustand: Solid
pka: -0.25 · -0.25±0.10(Predicted)
Farbe: Off-White to Beige
InChI: InChI=1S/C7H6ClNO2/c1-11-7(10)6-4-5(8)2-3-9-6/h2-4H,1H3
InChIKey: VTENWIPSWAMPKI-UHFFFAOYSA-N
SMILES: C1(C(OC)=O)=NC=CC(Cl)=C1
CAS Datenbank: 24484 · 24484-93-3(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H315 (97%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (93.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 33 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.