2-Chlor-4,6-dimethoxy-1,3,5-triazin

2-Chloro-4,6-dimethoxy-1,3,5-triazine

HCID 18450CAS 3140-73-6

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Grundinformationen

Standard-SMILES: COc1nc(Cl)nc(OC)n1
InChIKey: GPIQOFWTZXXOOV-UHFFFAOYSA-N
Summenformel: C5H6ClN3O2
Durchschnittliche Molmasse: 175,57 g/mol
Monoisotopische Masse: 175,01485411

Namen und Bezeichner

Bevorzugter Name: 2-Chloro-4,6-dimethoxy-1,3,5-triazine
IUPAC: 2-chloro-4,6-dimethoxy-1,3,5-triazine
Lokaler Name: 2-Chlor-4,6-dimethoxy-1,3,5-triazin
Englischer Name: 2-Chloro-4,6-dimethoxy-1,3,5-triazine
Summenformel: C5H6ClN3O2
Molmasse: 175.57

Namen und Synonyme

2-Chloro-4,6-dimethoxy-1,3,5-triazine3140-73-6EINECS 221-541-0DTXSID60185322EC 221-541-0NSC 46520RefChem:468788DTXCID70107813221-541-0chlorodimethoxytriazineMFCD000756071,3,5-Triazine, 2-chloro-4,6-dimethoxy-

Weitere Namen anzeigen

CDMTCDMT 2-Chloro-4,6-diMethoxy-1,3,5-triazineAKOS 899952-CHLORO-4,6-DIMETHOXY-1,3,5-TRIAZINE 98%6-diMethoxy-15-triazine (CDMT)2-Chloro-4,6-dimetho

2-Chloro-4,6-dimethoxy-1,3,5-triazine (CDMT)6KB2H8FE5Q2-CHLORO-4,6-DIMETHOXY-S-TRIAZINE6-Chloro-2,4-dimethoxy-s-triazineNSC-46520STK764789SB737022-chloro-4,6-dimethoxy[1,3,5]triazine

Datenbank-Bezeichner

CAS: 3140-73-6
PubChem CID: 18450
DTXSID: DTXSID60185322
ChEMBL: CHEMBL1631172
UNII: 6KB2H8FE5Q
EC Number: 221-541-0
Nikkaji: J33.215A

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,5
Polarare Oberfläche (TPSA): 57,1 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 2
Schwere Atome: 11
Formalladung: 0
Komplexität: 114

Physikochemische Eigenschaften

Schmelzpunkt: 71 · 71-74 °C (lit.)
Siedepunkt: 99 · 99-100 °C (1 mmHg)
Dichte: 1.7917 · 1.7917 (rough estimate)
Dampfdruck: 5.8 Pa · 5.8Pa at 25℃
Brechungsindex: 1.587 · 1.5870 (estimate)
Flammpunkt: 99 · 99-100°C/1mm
storage temp.: Inert atmosphere,Room Temperature
Löslichkeit: Chloroform, Methanol
Aggregatzustand: Crystalline Powder
pka: 0.33 · 0.33±0.10(Predicted)
Farbe: White to almost white
Wasserlöslichkeit: insoluble
BRN: 148988 · 148988
InChI: 1S/C5H6ClN3O2/c1-10-4-7-3(6)8-5(9-4)11-2/h1-2H3
InChIKey: GPIQOFWTZXXOOV-UHFFFAOYSA-N
SMILES: COc1nc(Cl)nc(OC)n1
LogP: 2.105 at · 2.105 at 25℃
CAS Datenbank: 3140 · 3140-73-6(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H302 (53.2%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P272, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 111 reports by companies from 15 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory InformationStatus: Active Update: 01-08-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/33918

Hazard Classes and CategoriesAcute Tox. 4 (53.2%)

Sicherheitsdaten

wgk: 3
ridadr: UN3077
hs_code: 29339900
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36/37-36
Speicherklasse: 8A - Combustible corrosive hazardous materials
Hazard Classifications: Aquatic Chronic 2Eye Dam. 1Skin Corr. 1BSkin Sens. 1

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden2-Chloro-4,6-dimethoxy-1,3,5-triazine is used as a peptide coupling agent for the purification of peptides. It is used in the synthesis of 4-(4,6-dimethoxy-1,3,5-triazin-2-yl)-4-methylmorpholinium chloride through coupling with N-methylmorpholine in tetrahydrofuran. Further, it plays an important role in the production of bis(4,6-dimethoxy-1,3,5-triazin-2-yl) ether, through reaction with 2-hydroxy-4,6-dimethoxy-1,3,5-triazine. In addition to this, it is involved in the preparation of 2-(4,6-dimethoxy-1,3,5-triazinyl)trialkylammonium salts through reaction with various tertiary amines.