2-{[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino}-2-methylpropanenitrile

• ChemBase ID: 156615
• Molecular Formular: C9H13ClN6
• Molecular Mass: 240.69272
• Monoisotopic Mass: 240.08902213
• SMILES: CCNc1nc(nc(n1)Cl)NC(C)(C)C#N
• Canonical SMILES: CCNc1nc(nc(n1)Cl)NC(C#N)(C)C
• InChI: InChI=1S/C9H13ClN6/c1-4-12-7-13-6(10)14-8(15-7)16-9(2,3)5-11/h4H2,1-3H3,(H2,12,13,14,15,16)
• InChIKey: MZZBPDKVEFVLFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino}-2-methylpropanenitrile
• IUPAC Traditional name: cyanazine
• Synonyms: Cyanazine; Cyanazine solution; 2-[[4-Chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino]-2-methylpropanenitrile; 2-Chloro-4-ethylamino-6-(α,α-dimethylcyanomethyl)amino-1,3,5-triazine; 2-[[4-Chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino]-2-methylpropionitrile; Bladex; Bladex 50WP; Bladex 80WP; Cyanazin; DW 3418; Fortrol; Gramex; SD 15418; WL 19805; Cyanazine; 草净津; 草净津 溶液

Database IDs

• CAS Number: 21725-46-2
• EC Number: 244-544-9; 200-835-2
• MDL Number: MFCD00055514
• Beilstein Number: 615509
• PubChem SID: 24869450; 24868879; 24872148; 162250752; 24867888
• PubChem CID: 30773

CALCULATED PROPERTIES

• Acid pKa: 14.437714
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.9616804
• LogD (pH = 7.4): 1.9616809
• Log P: 1.9616809
• Molar Refractivity: 67.3195 cm^3
• Polarizability: 22.912794 Å^3
• Polar Surface Area: 86.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 100 °C; 2 °C; 212 °F; 35.6 °F

Safety Information

• RTECS: UG1490000
• European Hazard Symbols: Flammable (F); Nature polluting (N); Toxic (T); Harmful (Xn)
• UN Number: 1230; 1648; 2811
• German water hazard class: 2; 3
• Hazard Class: 3; 6.1
• Packing Group: 2; 3
• Risk Statements: 11-20/21/22-36; 22-50/53; 23/24/25-39/23/24/25-52/53
• Safety Statements: 16-36/37; 36/37-45-61; 37-60-61
• GHS Pictograms: GHS02; GHS06; GHS07; GHS08; GHS09
• GHS Signal Word: Danger; Warning
• GHS Hazard statements: H225-H302-H312-H319-H332; H301-H311-H331-H370-H412; H302-H410
• GHS Precautionary statements: P210-P280-P305 + P351 + P338; P260-P273-P280-P301 + P310-P311; P273-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves; Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1230 3/PG 2; UN 1648 3/PG 2; UN 2811 6.1/PG 3
• Storage Temperature: 2-8°C

Product Information

• Concentration: 100 ng/μL in acetonitrile; 2000 μg/mL in methanol
• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 1 mL; ampule of 100 mg
• Suitability: suitable for 508 per US EPA; suitable for 508.1 per US EPA; suitable for 508A per US EPA; suitable for 629 per US EPA
• Feature: standard type calibration
• Empirical Formula (Hill Notation): C9H13ClN6

DETAILS

Sigma Aldrich - 45407

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 - 45834

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 - C953500

Selective pre-emergence herbicide.

REFERENCES

• Crayford, J.V., et al.: Pestic. Biochem. Physiol., 2, 295 (1975)