6-chloro-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine

• ChemBase ID: 107287
• Molecular Formular: C7H12ClN5
• Molecular Mass: 201.65668
• Monoisotopic Mass: 201.07812309
• SMILES: CCNc1nc(NCC)nc(Cl)n1
• Canonical SMILES: CCNc1nc(NCC)nc(n1)Cl
• InChI: InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13)
• InChIKey: ODCWYMIRDDJXKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine
• IUPAC Traditional name: CDT; simazine
• Synonyms: 2-CHLORO-4,6-bis(ETHYLAMINO)-sym-TRIAZINE; Simazine; 2,4-Bis(ethylamino)-6-chloro-1,3,5-triazine; Simazine; Simazin solution; Simazine; 2-Chloro-4,6-bis(ethylamino)-1,3,5-triazine; 2,4-Di(ethylamino)-6-chloro-1,3,5-triazine; 2-Chloro-4,6-bis(ethylamino)-1,3,5-triazine; Aktinit S; Aquazine; Azotop; Batazina FLO; Bitemol S 50; Gesatop; Premazine; Princep; Radocon; Radokor; Simanex; Symazine; Tafazine; Taphazine; Triazine A 384; W 6658; Yrodazin; 6-Chloro-N2,N4-diethyl-1,3,5-triazine-2,4-diamine; 2-Chloro-4,6-bis(ethylamino)-s-triazine; 2,4-Bis(ethylamino)-6-chloro-s-triazine; 2,4-双(乙氨基)-6-氯-1,3,5-三嗪; 西玛嗪; 西玛津 溶液; 2-氯-4,6-二(乙基氨基)-1,3,5-三嗪

Database IDs

• CAS Number: 122-34-9
• EC Number: 204-535-2; 200-659-6
• MDL Number: MFCD00023174
• Beilstein Number: 10895
• Merck Index: 148533
• PubChem SID: 24869206; 162094527; 24899244; 24872616; 24862591
• PubChem CID: 5216
• CHEBI ID: 27496
• Chemspider ID: 5027
• KEGG ID: C11172
• Wikipedia Title: Simazine

CALCULATED PROPERTIES

• Log P: 1.7810266
• Molar Refractivity: 57.797 cm^3
• Polarizability: 19.368078 Å^3
• Polar Surface Area: 62.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.746657
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7787095
• LogD (pH = 7.4): 1.7809973

PROPERTIES

Physical Property

• Solubility: 5 mg/L in water; DMSO; Soluble in methanol, chloroform, and diethyl ether; slightly soluble in pentane
• Apperance: White crystalline powder; White Solid
• Melting Point: 225-227 °C; 227-229°C; 230-232°C
• Flash Point: 100 °C; 11 °C; 212 °F; 51.8 °F
• Density: 1.3 kg/dm^3
• Vapor Pressure: 0.000810 mPa at 20 °C
• Partition Coefficient: 1.9600

Safety Information

• Storage Condition: Refrigerator, Under Inert Atmosphere
• RTECS: XY5250000
• European Hazard Symbols: Flammable (F); Nature polluting (N); Toxic (T); X; Harmful (Xn)
• UN Number: 1230; UN3077
• German water hazard class: 1; 3
• Hazard Class: 3; 9
• Packing Group: 2; III
• Risk Statements: 11-23/24/25-39/23/24/25; 40-50/53
• Safety Statements: 36/37-46-60-61; 7-16-36/37-45
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS06; GHS08; GHS09
• GHS Signal Word: Danger; Warning
• GHS Hazard statements: H225-H301-H311-H331-H370; H351-H400-H410; H351-H410
• GHS Precautionary statements: P210-P260-P280-P301 + P310-P311; P273-P281-P501; P281-P273-P308+P313-P391-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US); Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 1230 3/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: 80%; 96%
• Concentration: 100 ng/μL in methanol
• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 100 mg; ampule of 500 mg
• Empirical Formula (Hill Notation): C7H12ClN5

DETAILS

MP Biomedicals - 05203229

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 36588

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

Sigma Aldrich - 32059

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 - S465900

Selective pre-emergence herbicide.

REFERENCES

• Bailey, G.W., et al.: Residue Rev., 10, 97 (1965)
• Chun, O., et al.: Food Chem. Toxicol., 41, 1063 (1965)
• Berrada, H., et al.: Food Control., 21, 36 (1965)