3-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyl-N-nitro-1,3,5-oxadiazinan-4-imine

• ChemBase ID: 129844
• Molecular Formular: C8H10ClN5O3S
• Molecular Mass: 291.7147
• Monoisotopic Mass: 291.01928789
• SMILES: Clc1ncc(s1)CN1/C(=N\[N+](=O)[O-])/N(C)COC1
• Canonical SMILES: [O-][N+](=O)/N=C/1\N(Cc2cnc(s2)Cl)COCN1C
• InChI: InChI=1S/C8H10ClN5O3S/c1-12-4-17-5-13(8(12)11-14(15)16)3-6-2-10-7(9)18-6/h2H,3-5H2,1H3
• InChIKey: NWWZPOKUUAIXIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyl-N-nitro-1,3,5-oxadiazinan-4-imine
• IUPAC Traditional name: thiamethoxam
• Synonyms: 3-(2-Chloro-5-thiazolylmethyl)tetrahydro-5-methyl-N-nitro-4H-1,3,5-oxadiazin-4-imine; Thiamethoxam; Thiamethoxam; 3-(2-氯-5-噻唑基甲基)四氢-5-甲基-N-硝基-4H-1,3,5-噁二嗪-4-亚胺; 噻虫嗪

Database IDs

• CAS Number: 153719-23-4
• MDL Number: MFCD03792862
• Beilstein Number: 8491021
• PubChem SID: 162224130; 24863231
• PubChem CID: 5485188
• CHEBI ID: 39185
• Chemspider ID: 4588645
• KEGG ID: C18513
• Unique Ingredient Identifier: 747IC8B487
• Wikipedia Title: Thiamethoxam

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 1.294081
• LogD (pH = 7.4): 1.2940841
• Log P: 1.2940841
• Molar Refractivity: 65.8154 cm^3
• Polarizability: 24.532848 Å^3
• Polar Surface Area: 86.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 4.1 g/L in water
• Melting Point: 139.1°C
• Density: 1.57 g/cm^3

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22; R22
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H410
• GHS Precautionary statements: P273-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C8H10ClN5O3S

DETAILS

Sigma Aldrich - 37924

Legal Information
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