ethyl 6-methyl-2-(propan-2-yl)pyrimidin-4-yl ethoxy(sulfanylidene)phosphonite

• ChemBase ID: 126948
• Molecular Formular: C12H21N2O3PS
• Molecular Mass: 304.345501
• Monoisotopic Mass: 304.10105017
• SMILES: S=P(OCC)(OCC)Oc1nc(nc(c1)C)C(C)C
• Canonical SMILES: CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC
• InChI: InChI=1S/C12H21N2O3PS/c1-6-15-18(19,16-7-2)17-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3
• InChIKey: FHIVAFMUCKRCQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-methyl-2-(propan-2-yl)pyrimidin-4-yl ethoxy(sulfanylidene)phosphonite
• IUPAC Traditional name: optimizer
• Synonyms: Diethoxy-[(2-isopropyl-6-methyl-4-pyrimidinyl)oxy]-thioxophosphorane; Diazinon; O,O-Diethyl O-(2-isopropyl-6-methyl-4-pyrimidinyl) phosphorothioate; NSC 8938; Oleodiazinon; Phosphorothioc Acid O,O-Diethyl O-[6-Methyl-2-(1-methylethyl)-4-pyrimidinyl] Ester; Dimpylate; Diazinon; Diazinon solution; 250MG - Diazinon; 地亚农; 二嗪磷; 二嗪磷 溶液

Database IDs

• CAS Number: 333-41-5
• EC Number: 206-373-8
• MDL Number: MFCD00036204
• Beilstein Number: 273790
• PubChem SID: 24868562; 24899305; 24869460; 24872540; 162221274
• PubChem CID: 3017
• CHEBI ID: 34682
• CHEMBL: 388560
• Chemspider ID: 2909
• KEGG ID: D07856
• Unique Ingredient Identifier: YUS1M1Q929
• Wikipedia Title: Diazinon

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.1715717
• LogD (pH = 7.4): 4.1917973
• Log P: 4.1920614
• Molar Refractivity: 80.7596 cm^3
• Polarizability: 31.880722 Å^3
• Polar Surface Area: 53.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 40 mg/L at 25 °C in water
• Apperance: Colorless to dark brown liquid
• Flash Point: 104 °C; 2 °C; 219.2 °F; 35.6 °F
• Density: 1.116-1.118 g/cm^3 at 20 °C
• Partition Coefficient: 3.81 (octanol/water)

Safety Information

• RTECS: TF3325000
• European Hazard Symbols: Flammable (F); Nature polluting (N); Harmful (Xn)
• UN Number: 1648; 2810
• German water hazard class: 2; 3
• Hazard Class: 3; 6.1
• Packing Group: 2; 3
• Risk Statements: 11-20/21/22-36-51/53; 22-50/53
• Safety Statements: 16-26-36/37-61; 24/25-60-61
• GHS Pictograms: GHS02; GHS07; GHS09
• GHS Signal Word: Danger; Warning
• GHS Hazard statements: H225-H302-H312-H319-H332-H411; H302-H410
• GHS Precautionary statements: P210-P273-P280-P305 + P351 + P338; P273-P501
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1648 3/PG 2; UN 2810 6.1/PG 3
• Storage Temperature: 2-8°C

Product Information

• Concentration: 100 ng/μL in acetonitrile
• Grade: analytical standard; certified reference material; PESTANAL®, analytical standard; TraceCERT®
• Packaging: ampule of 1000 mg
• Shelf Life: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C12H21N2O3PS

DETAILS

Sigma Aldrich - 45842

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

Sigma Aldrich - 68486

General description
Certified content by quantitative NMR incl. uncertainty and expiry are given in the certificate.Download your certificate at: http://www.sigma-aldrich.com.
Legal Information
TraceCERT is a registered trademark of Sigma-Aldrich Co. LLC

Sigma Aldrich - 45428

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

Toronto Research Chemicals - D416880

A cholinesterase inhibitor; a nonsystemic organophosphate insecticide.

REFERENCES

• Gaines, T.B., et al.: Toxicol. Appl. Pharmacol., 14, 515 (1969)