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

• ChemBase ID: 126002
• Molecular Formular: C10H12N3O3PS2
• Molecular Mass: 317.324341
• Monoisotopic Mass: 317.00576989
• SMILES: COP(=S)(OC)SCn1nnc2ccccc2c1=O
• Canonical SMILES: COP(=S)(SCn1nnc2c(c1=O)cccc2)OC
• InChI: InChI=1S/C10H12N3O3PS2/c1-15-17(18,16-2)19-7-13-10(14)8-5-3-4-6-9(8)11-12-13/h3-6H,7H2,1-2H3
• InChIKey: CJJOSEISRRTUQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl {[(4-oxo-3,4-dihydro-1,2,3-benzotriazin-3-yl)methyl]sulfanyl}(sulfanylidene)phosphonite
• IUPAC Traditional name: azinphos
• Synonyms: Guthion®; Methyltriazotin; Azinphos-methyl; Guthion; azinphosmethyn; azinphos; Azinphos-methyl; 甲基谷硫磷; 谷硫磷

Database IDs

• CAS Number: 86-50-0
• EC Number: 201-676-1
• MDL Number: MFCD00041814
• Beilstein Number: 280476
• PubChem SID: 162220345; 24868791
• PubChem CID: 2268
• CHEBI ID: 2953
• CHEMBL: 530115
• Chemspider ID: 2181
• KEGG ID: C11018
• MeSH Name: Azinphosmethyl
• Unique Ingredient Identifier: 265842EWUV
• Wikipedia Title: Azinphos-methyl

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2447698
• LogD (pH = 7.4): 3.2447698
• Log P: 3.2447698
• Molar Refractivity: 83.6381 cm^3
• Polarizability: 30.865778 Å^3
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 28 mg dm^-3 in water
• Apperance: Pale, dark orange, translucent crystals
• Melting Point: 72.85°C (346K)
• Boiling Point: >200 °C (decomposes)
• Flash Point: 69 °C
• Density: 1.44 g cm^-3
• Partition Coefficient: 2.466

Safety Information

• RTECS: TE1925000
• 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: 24-26/28-43-50/53; R24, R26/28, R43, R50/53
• Safety Statements: 28-36/37-45-60-61; S1/2, S28, S36/37, S45, S60, S61
• EU Index: 015-039-00-9
• GHS Pictograms: GHS environment; GHS skull and crossbones; GHS06; GHS09
• GHS Signal Word: Danger
• NFPA704:
  

  2

  3

  1
• GHS Hazard statements: 300, 311, 317, 330, 410; H300 + H330-H311-H317-H410
• GHS Precautionary statements: 260, 264, 273, 280, 284, 301+310; P260-P264-P273-P280-P284-P301 + P310
• 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): C10H12N3O3PS2

DETAILS

Sigma Aldrich - 45333

Legal Information
Guthion is a registered trademark of Makhteshim Chemical Works Ltd.
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 45333.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.