2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine

• ChemBase ID: 84946
• Molecular Formular: C9H16ClN5
• Molecular Mass: 229.70984
• Monoisotopic Mass: 229.10942322
• SMILES: n1c(nc(nc1NC(C)(C)C)Cl)NCC
• Canonical SMILES: CCNc1nc(Cl)nc(n1)NC(C)(C)C
• InChI: InChI=1S/C9H16ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H2,11,12,13,14,15)
• InChIKey: FZXISNSWEXTPMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine
• IUPAC Traditional name: terbuthylazine
• Synonyms: N2-(tert-Butyl)-N4-ethyl-6-chloro-1,3,5-triazine-2,4-diamine; Terbuthylazin solution; Terbuthylazine; Terbuthylazine; 6-Chloro-N2-(1,1-dimethylethyl)-N4-ethyl-1,3,5-triazine-2,4-diamine; 6-Chloro-N-(1,1-dimethylethyl)-N'-ethyl-1,3,5-triazine-2,4-diamine; 2-Chloro-4-(ethylamino)-6-(tert-butylamino)-s-triazine; 4-Ethylamino-6-tert-butylamino-2-chloro-S-triazine; ChlorCaragard; G 13529; GS 13529; Gardeprim A 1862; Gardoprim; Terbutazine; Terbutylazine; Terbutylethylazine; Tyllanex; tert-Butylazine; 特丁津 溶液; 特丁津

Database IDs

• CAS Number: 5915-41-3
• EC Number: 227-637-9; 200-659-6
• MDL Number: MFCD00055513
• Beilstein Number: 3951137
• PubChem SID: 24869235; 162072062; 24899225; 24862592
• PubChem CID: 22206
• CHEBI ID: 30263
• Chemspider ID: 20848
• KEGG ID: C18810
• Wikipedia Title: Terbuthylazine

CALCULATED PROPERTIES

• Acid pKa: 14.166229
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.4761474
• LogD (pH = 7.4): 2.4781525
• Log P: 2.4781783
• Molar Refractivity: 66.854 cm^3
• Polarizability: 23.022987 Å^3
• Polar Surface Area: 62.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 100 °C; 11 °C; 212 °F; 51.8 °F

Safety Information

• RTECS: XY4550000
• European Hazard Symbols: Flammable (F); Toxic (T); Harmful (Xn)
• UN Number: 1230
• German water hazard class: 1; 2
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-23/24/25-39/23/24/25; 22
• Safety Statements: 36; 7-16-36/37-45
• GHS Pictograms: GHS02; GHS06; GHS07; GHS08
• GHS Signal Word: Danger; Warning
• GHS Hazard statements: H225-H301-H311-H331-H370; H302 + H332
• GHS Precautionary statements: P210-P260-P280-P301 + P310-P311
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves; Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 1230 3/PG 2
• Storage Temperature: 2-8°C

Product Information

• Concentration: 100 ng/μL in methanol
• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 50 mg
• Empirical Formula (Hill Notation): C9H16ClN5

DETAILS

Sigma Aldrich - 45678

General description
Standard for Supelco MIP SPE cartridges. For more information request Supelco Literature T407075, T706023
Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

Sigma Aldrich - 36589

General description
Standard for Supelco MIP SPE cartridges. For more information request Supelco Literature T407075, T706023
Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

Toronto Research Chemicals - T110500

A triazine herbicide.

REFERENCES

• Schenck, F., et al.: Bull Environ. Contam. Toxicol., 73, 24 (2004)