ethyl pyrazin-2-yl ethoxy(sulfanylidene)phosphonite

• ChemBase ID: 129868
• Molecular Formular: C8H13N2O3PS
• Molecular Mass: 248.239181
• Monoisotopic Mass: 248.03844992
• SMILES: S=P(Oc1nccnc1)(OCC)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: ethyl pyrazin-2-yl ethoxy(sulfanylidene)phosphonite
• IUPAC Traditional name: thionazin
• Synonyms: O,O-Diethyl O-(2-pyrazinyl) phosphorothioate; Thionazin solution; Thionazin; O,O-Diethyl-O-pyrazin-2-ylthiophosphate; Thionazine; Nemaphos; Zinophos; Thionazin; Thionazin; Zinophos; O,O-二乙基-O-(2-吡嗪基)硫代磷酸酯; 硫磷嗪 溶液; O,O-二乙基O-(2-吡嗪基)硫代磷酸酯; 虫线磷; 虫线磷; 硫磷嗪

Database IDs

• CAS Number: 297-97-2
• EC Number: 206-049-6; 200-835-2
• MDL Number: MFCD00055349
• Beilstein Number: 884916
• PubChem SID: 162224154; 24860550; 24899268
• PubChem CID: 9272
• Chemspider ID: 8915
• Wikipedia Title: Thionazin

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: 24.69432 Å^3
• Polar Surface Area: 53.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 2 °C; 35.6 °F

Safety Information

• RTECS: TF5775000
• European Hazard Symbols: Flammable (F); Highly toxic (T+); Harmful (Xn)
• UN Number: 1648; 3278
• German water hazard class: 2
• Hazard Class: 3; 6.1
• Packing Group: 1; 2
• Risk Statements: 11-20/21/22-36; 27/28
• Safety Statements: 16-36/37; 36/37/39-38-45
• GHS Pictograms: GHS02; GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H302-H312-H319-H332; H300-H310
• GHS Precautionary statements: P210-P280-P305 + P351 + P338; P264-P280-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 1648 3/PG 2; UN 3278 6.1/PG 1
• Storage Temperature: 2-8°C

Product Information

• Concentration: 100 ng/μL in acetonitrile
• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 50 mg
• Empirical Formula (Hill Notation): C8H13N2O3PS

DETAILS

Sigma Aldrich - 33941

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

Sigma Aldrich - 33854

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