(2H5)ethyl pyrazin-2-yl (2H5)ethoxy(sulfanylidene)phosphonite

• ChemBase ID: 157121
• Molecular Formular: C8H13N2O3PS
• Molecular Mass: 248.239181
• Monoisotopic Mass: 248.03844992
• SMILES: CCOP(=S)(Oc1cnccn1)OCC
• Canonical SMILES: CCOP(=S)(Oc1nccnc1)OCC
• InChI: InChI=1S/C8H13N2O3PS/c1-3-11-14(15,12-4-2)13-8-7-9-5-6-10-8/h5-7H,3-4H2,1-2H3
• InChIKey: IRVDMKJLOCGUBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₅)ethyl pyrazin-2-yl (^2H₅)ethoxy(sulfanylidene)phosphonite
• IUPAC Traditional name: (^2H₅)ethyl pyrazin-2-yl (^2H₅)ethoxy(sulfanylidene)phosphonite
• Synonyms: O,O-Di(ethyl-d10) O-(2-pyrazinyl) phosphorothioate; Thionazin-d10; O,O-二(乙基-d10)-O-(2-吡嗪基)硫代磷酸酯; 硫磷嗪-d10

Database IDs

• CAS Number: 1173019-39-0
• MDL Number: MFCD09842834
• PubChem SID: 162251258
• PubChem CID: 71312402

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5343347
• LogD (pH = 7.4): 1.534335
• Log P: 1.534335
• Molar Refractivity: 61.3642 cm^3
• Polarizability: 24.69365 Å^3
• Polar Surface Area: 53.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+10

Safety Information

• European Hazard Symbols: Highly toxic (T+)
• UN Number: 2810
• German water hazard class: 2
• Hazard Class: 6.1
• Packing Group: 1
• Risk Statements: 27/28
• Safety Statements: 36/37/39-38-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H310
• GHS Precautionary statements: P264-P280-P301 + P310-P302 + P350-P310
• 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 1

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C8D10H3N2O3PS

DETAILS

Sigma Aldrich - 33853

Legal Information
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