diethyl {[(4-oxo-3,4-dihydro-1,2,3-benzotriazin-3-yl)methyl]sulfanyl}(sulfanylidene)phosphonite

• ChemBase ID: 126001
• Molecular Formular: C12H16N3O3PS2
• Molecular Mass: 345.377501
• Monoisotopic Mass: 345.03707002
• SMILES: CCOP(=S)(OCC)SCn1c(=O)c2ccccc2nn1
• Canonical SMILES: CCOP(=S)(SCn1nnc2c(c1=O)cccc2)OCC
• InChI: InChI=1S/C12H16N3O3PS2/c1-3-17-19(20,18-4-2)21-9-15-12(16)10-7-5-6-8-11(10)13-14-15/h5-8H,3-4,9H2,1-2H3
• InChIKey: RQVGAIADHNPSME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl {[(4-oxo-3,4-dihydro-1,2,3-benzotriazin-3-yl)methyl]sulfanyl}(sulfanylidene)phosphonite
• IUPAC Traditional name: bionex
• Synonyms: Gusathion; Ethyl azinphos; Azinphos-ethyl; Azinphos-ethyl; 益棉磷

Database IDs

• CAS Number: 2642-71-9
• EC Number: 220-147-6
• MDL Number: MFCD00055539
• Beilstein Number: 297468
• PubChem SID: 162220344
• PubChem CID: 17531
• CHEBI ID: 38587
• Chemspider ID: 16576
• KEGG ID: C18644
• Wikipedia Title: Azinphos-ethyl

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9583857
• LogD (pH = 7.4): 3.9583857
• Log P: 3.9583857
• Molar Refractivity: 93.1353 cm^3
• Polarizability: 34.528347 Å^3
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Colorless crystals
• Melting Point: 53 °C

Safety Information

• RTECS: TD8400000
• European Hazard Symbols: Nature polluting (N); Highly toxic (T+)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 24-28-50/53
• Safety Statements: 28-36/37-45-60-61
• GHS Pictograms: GHS06; GHS09
• GHS Signal Word: Danger
• LD50: 17.5 mg/kg (oral, rat)
• GHS Hazard statements: H300-H311-H410
• GHS Precautionary statements: P264-P273-P280-P301 + P310-P312-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 2
• Storage Temperature: 2-8°C

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C12H16N3O3PS2

DETAILS

Sigma Aldrich - 45332

Legal Information
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