(2-methanesulfonyl-2-methylpropylidene)amino N-methylcarbamate

• ChemBase ID: 158135
• Molecular Formular: C7H14N2O4S
• Molecular Mass: 222.26206
• Monoisotopic Mass: 222.06742794
• SMILES: CC(C)(/C=N/OC(=O)NC)S(=O)(=O)C
• Canonical SMILES: CNC(=O)O/N=C/C(S(=O)(=O)C)(C)C
• InChI: InChI=1S/C7H14N2O4S/c1-7(2,14(4,11)12)5-9-13-6(10)8-3/h5H,1-4H3,(H,8,10)
• InChIKey: YRRKLBAKDXSTNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-methanesulfonyl-2-methylpropylidene)amino N-methylcarbamate; (E)-(2-methanesulfonyl-2-methylpropylidene)amino N-methylcarbamate
• IUPAC Traditional name: (2-methanesulfonyl-2-methylpropylidene)amino N-methylcarbamate; aldicarb sulfone
• Synonyms: Aldicarb-sulfone; Aldicarb-sulfone; Aldoxycarb; Yangdimiewei; Aldicarb Sulfone; 2-Methyl-2-(methylsulfonyl)propanal O-[(Methylamino)carbonyl]oxime; 2-Methyl-2-(methylsulfonyl)propionaldehyde O-(Methylcarbamoyl)oxime; Aldoxycarb; Standak; Sulfocarb; Temik sulfone; UC 21865; UCES; 涕灭威砜; 涕灭威砜; 涕灭砜威

Database IDs

• CAS Number: 1646-88-4
• EC Number: 216-710-0
• MDL Number: MFCD00041804
• Beilstein Number: 2215242
• PubChem SID: 162252271; 24899101; 24860194
• PubChem CID: 9570093

CALCULATED PROPERTIES

• Acid pKa: 13.61339
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.4810101
• LogD (pH = 7.4): -0.48100394
• Log P: -0.4810036
• Molar Refractivity: 51.197 cm^3
• Polarizability: 20.584005 Å^3
• Polar Surface Area: 84.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132-135 °C

Safety Information

• RTECS: UE2080000
• European Hazard Symbols: Highly toxic (T+)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 24-26/28
• Safety Statements: 28-36/37-45
• GHS Pictograms: GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H310-H330-H400
• GHS Precautionary statements: P260-P264-P273-P280-P284-P301 + P310; P260-P264-P273-P280-P284-P302 + P350
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 2

Product Information

• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 10 mg
• Suitability: passes test for identity (NMR)
• Impurities: ≤0.5% water (Karl Fischer)
• Empirical Formula (Hill Notation): C7H14N2O4S

DETAILS

Sigma Aldrich - 33387

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

Toronto Research Chemicals - A514660

Aldicarb Sulfone is an analog of Aldicarb (A514650) detected in agricultural products as pesticide residue.

REFERENCES

• Ashby, J., et al.: Environ. Mutagen., 7, 919 (1985)
• Ashby, J., et al.: Mutat. Res., 257, 229 (1985)
• Kazius, J., et al.: J. Med. Chem., 48, 312 (1985)
• Benigni, R., et al.: Mutagenesis, 25, 335 (1985)