2-(diethylamino)-6-methylpyrimidin-4-yl ethyl ethoxy(sulfanylidene)phosphonite

• ChemBase ID: 157851
• Molecular Formular: C13H24N3O3PS
• Molecular Mass: 333.386721
• Monoisotopic Mass: 333.12759927
• SMILES: CCN(CC)c1nc(cc(n1)OP(=S)(OCC)OCC)C
• Canonical SMILES: CCOP(=S)(Oc1cc(C)nc(n1)N(CC)CC)OCC
• InChI: InChI=1S/C13H24N3O3PS/c1-6-16(7-2)13-14-11(5)10-12(15-13)19-20(21,17-8-3)18-9-4/h10H,6-9H2,1-5H3
• InChIKey: TZBPRYIIJAJUOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(diethylamino)-6-methylpyrimidin-4-yl ethyl ethoxy(sulfanylidene)phosphonite
• IUPAC Traditional name: pirimiphos ethyl
• Synonyms: Pirimiphos-ethyl; 嘧啶磷

Database IDs

• CAS Number: 23505-41-1
• EC Number: 245-704-0
• MDL Number: MFCD00055295
• Beilstein Number: 7141373
• PubChem SID: 162251987; 24869148; 24899258
• PubChem CID: 31957

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5385313
• LogD (pH = 7.4): 3.675911
• Log P: 3.6779854
• Molar Refractivity: 90.8056 cm^3
• Polarizability: 34.943222 Å^3
• Polar Surface Area: 56.71 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: TF1610000
• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 21-25-50/53
• Safety Statements: 23-36/37-45-60-61
• GHS Pictograms: GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H312-H410
• GHS Precautionary statements: P273-P280-P301 + P310-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 2810 6.1/PG 3
• Storage Temperature: 2-8°C

Product Information

• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 250 mg
• Empirical Formula (Hill Notation): C13H24N3O3PS

DETAILS

Sigma Aldrich - 45628

Legal Information
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