2,4,6-Triethyl 1,3,5-triazine-2,4,6-tricarboxylate

HCID 13478

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 898-22-6
Standard SMILES: CCOC(=O)c1nc(C(=O)OCC)nc(C(=O)OCC)n1
InChIKey: LKNPNZKIOSOWES-UHFFFAOYSA-N
Molecular formula: C12H15N3O6
Average molar mass: 297.26 g/mol
Monoisotopic mass: 297.0960852

Names & identifiers

Preferred name: 2,4,6-Triethyl 1,3,5-triazine-2,4,6-tricarboxylate
IUPAC: triethyl 1,3,5-triazine-2,4,6-tricarboxylate
English name: Triethyl 1 3 5-triazine-2 4 6-tricarbox&
Molecular formula: C12H15N3O6
Molecular weight: 297.26

Names & synonyms

2,4,6-triethyl 1,3,5-triazine-2,4,6-tricarboxylateRefChem:442900844-841-9Triethyl 1,3,5-triazine-2,4,6-tricarboxylate898-22-6MFCD01419268C12H15N3O62,4,6-Triethoxycarbonyl-1,3,5-triazinetriethyl-1,3,5-triazine-2,4,6-tricarboxylateSCHEMBL352579CHEMBL49916801,3,5-Triazine-2,4,6-tricarboxylic acid, triethyl ester

Show more names

Triethyl 1 3 5-triazine-2 4 6-tricarbox&Triethyl 1,3,5-triazine-2,4,6-tricarboxylate 97%s-triazine-2,4,6-tricarboxylic acid triethyl ester1,3,5-Triazine-2,4,6-tricarboxylic acid, 2,4,6-triethyl ester

DTXSID30274530LKNPNZKIOSOWES-UHFFFAOYSA-NAAA898222,4,6-Triethoxycarbonyl-s-triazineSBB078317STK540195AKOS001325045SB73709

Database identifiers

CAS: 898-22-6
PubChem CID: 13478
DTXSID: DTXSID30274530
ChEMBL: CHEMBL4991680
EC Number: 844-841-9
Nikkaji: J461.511E

Properties

Computed structural properties

XLogP: 1.6
Topological polar surface area: 118 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 9
Rotatable bonds: 9
Heavy atoms: 21
Formal charge: 0
Complexity: 320

Experimental & physicochemical properties

SpringerMaterials PropertiesBoiling point

Physicochemical properties

Melting point: 170 · 170-174 °C(lit.)
Boiling point: 451.1 · 451.1±28.0 °C(Predicted)
Density: 1.279 · 1.279±0.06 g/cm3(Predicted)
storage temp.: Store at room temperature
pka: -3.35 · -3.35±0.10(Predicted)
Appearance: White to off-white Solid
InChI: InChI=1S/C12H15N3O6/c1-4-19-10(16)7-13-8(11(17)20-5-2)15-9(14-7)12(18)21-6-3/h4-6H2,1-3H3
InChIKey: LKNPNZKIOSOWES-UHFFFAOYSA-N
SMILES: N1=C(C(OCC)=O)N=C(C(OCC)=O)N=C1C(OCC)=O
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-P304+P340-P305+P351+P338-P312-P332+P313-P337+P313-P362-P403+P233-P405-P501
PPE: 95 · Eyeshields, Gloves, type N95 (US)
Safety Statements: 22 · 22-24/25
WGK Germany: 3 · 3
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): 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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 22-24/25
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H319-H335
Precautionary statements: P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P332+P313-P337+P313-P362-P403+P233-P405-P501