CAS 3140-73-6 2-Chloro-4,6-dimethoxy-1,3,5-triazine (HCID 18450)

Names & identifiers

Preferred name: 2-Chloro-4,6-dimethoxy-1,3,5-triazine
IUPAC: 2-chloro-4,6-dimethoxy-1,3,5-triazine
English name: 2-Chloro-4,6-dimethoxy-1,3,5-triazine
Molecular formula: C5H6ClN3O2
Molecular weight: 175.57

Names & synonyms

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-

Show more names

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

Database identifiers

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

Properties

Computed structural properties

XLogP: 1.5
Topological polar surface area: 57.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 5
Rotatable bonds: 2
Heavy atoms: 11
Formal charge: 0
Complexity: 114

Physicochemical properties

Melting point: 71 · 71-74 °C (lit.)
Boiling point: 99 · 99-100 °C (1 mmHg)
Density: 1.7917 · 1.7917 (rough estimate)
vapor pressure: 5.8 Pa · 5.8Pa at 25℃
refractive index: 1.587 · 1.5870 (estimate)
Flash point: 99 · 99-100°C/1mm
storage temp.: Inert atmosphere,Room Temperature
solubility: Chloroform, Methanol
form: Crystalline Powder
pka: 0.33 · 0.33±0.10(Predicted)
color: White to almost white
Water Solubility: 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 DataBase Reference: 3140 · 3140-73-6(CAS DataBase Reference)
FDA UNII: 6 KB2H8FE5Q · 6KB2H8FE5Q
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36/37-36
RIDADR: 3077 · UN3077
WGK Germany: 3 · 3
HS Code: 29339900 · 29339900
Storage Class: 8 A · 8A - Combustible corrosive hazardous materials
Hazard Classifications: 2 Eye · Aquatic Chronic 2Eye Dam. 1Skin Corr. 1BSkin Sens. 1
REACH Registrations: Active

Safety & regulation

GHS classification

GHS Classification · 4 items

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.

Hazard information

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

Hazard Classes and CategoriesAcute Tox. 4 (53.2%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
ridadr: UN3077
hs_code: 29339900
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36/37-36
Storage Class: 8A - Combustible corrosive hazardous materials
Hazard statements: H315-H319-H335
REACH Registrations: Active
Hazard Classifications: Aquatic Chronic 2Eye Dam. 1Skin Corr. 1BSkin Sens. 1
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Applications · 3 items

Uses2-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.

Uses2-Chloro-4,6-dimethoxy-1,3,5-triazine may be used in the following studies:The specific labeling of streptavidin by the modular method for affinity labeling (MoAL). The preparation of bis(4,6-dimethoxy-1,3,5-triazin-2-yl) ether, via reaction with 2-hydroxy-4,6-dimethoxy-1,3,5-triazine. The preparation of 2-(4,6-dimethoxy-1,3,5-triazinyl)trialkylammonium salts, via reaction with various tertiary amines. The synthesis of 4-(4,6-dimethoxy-1,3,5-triazin-2-yl)-4-methylmorpholinium chloride, via coupling with N-methylmorpholine in THF.

General Description2-Chloro-4,6-dimethoxy-1,3,5-triazine is a stable, yet highly reactive, peptide coupling agent. It is reported as useful coupling reagent for the purification of peptides. Catalytic amide-forming reactions of 2-chloro-4,6-dimethoxy-1,3,5-triazine has been reported. Procedure for the preparation of multikilogram quantities of 2-chloro-4,6-dimethoxy-1,3,5-triazine has been reported.