2-(diethylamino)-6-methylpyrimidin-4-yl methyl methoxy(sulfanylidene)phosphonite

• ChemBase ID: 157207
• Molecular Formular: C11H20N3O3PS
• Molecular Mass: 305.333561
• Monoisotopic Mass: 305.09629915
• SMILES: CCN(CC)c1nc(cc(n1)OP(=S)(OC)OC)C
• Canonical SMILES: CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC
• InChI: InChI=1S/C11H20N3O3PS/c1-6-14(7-2)11-12-9(3)8-10(13-11)17-18(19,15-4)16-5/h8H,6-7H2,1-5H3
• InChIKey: QHOQHJPRIBSPCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(diethylamino)-6-methylpyrimidin-4-yl methyl methoxy(sulfanylidene)phosphonite
• IUPAC Traditional name: aktel
• Synonyms: Pirimiphos-methyl; 甲基嘧硫磷

Database IDs

• CAS Number: 29232-93-7
• EC Number: 249-528-5
• MDL Number: MFCD00055366
• Beilstein Number: 755726
• PubChem SID: 24869151; 162251344; 24899259
• PubChem CID: 34526

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8246284
• LogD (pH = 7.4): 2.96229
• Log P: 2.9643695
• Molar Refractivity: 81.3084 cm^3
• Polarizability: 31.27363 Å^3
• Polar Surface Area: 56.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: TF1410000
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3082
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-50/53
• Safety Statements: 60-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H410
• GHS Precautionary statements: 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 3082 9/PG 3
• Storage Temperature: 2-8°C

Product Information

• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: pkg of 250 mg
• Empirical Formula (Hill Notation): C11H20N3O3PS

DETAILS

Sigma Aldrich - 32058

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

Sigma Aldrich - 45629

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