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

• ChemBase ID: 157063
• Molecular Formular: C7H14N2O3S
• Molecular Mass: 206.26266
• Monoisotopic Mass: 206.07251332
• SMILES: CC(C)(/C=N/OC(=O)NC)S(=O)C
• Canonical SMILES: CNC(=O)O/N=C/C(S(=O)C)(C)C
• InChI: InChI=1S/C7H14N2O3S/c1-7(2,13(4)11)5-9-12-6(10)8-3/h5H,1-4H3,(H,8,10)
• InChIKey: BXPMAGSOWXBZHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-methanesulfinyl-2-methylpropylidene)amino N-methylcarbamate; (E)-(2-methanesulfinyl-2-methylpropylidene)amino N-methylcarbamate
• IUPAC Traditional name: (2-methanesulfinyl-2-methylpropylidene)amino N-methylcarbamate; aldicarb sulfoxide
• Synonyms: Aldicarb-sulfoxide; 2-Methyl-2-(methylsulfinyl)propanal O-[(Methylamino)carbonyl]oxime; 2-Methyl-2-(methylsulfinyl)propionaldehyde O-(Methylcarbamoyl)oxime; Temik Sulfoxide; Aldicarb Sulfoxide; 涕灭威亚砜

Database IDs

• CAS Number: 1646-87-3
• MDL Number: MFCD00143566
• Beilstein Number: 2212914
• PubChem SID: 24862849; 24899100; 162251200
• PubChem CID: 9568700

CALCULATED PROPERTIES

• Acid pKa: 13.768194
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.58791715
• LogD (pH = 7.4): -0.58789796
• Log P: -0.58789754
• Molar Refractivity: 51.555 cm^3
• Polarizability: 19.955545 Å^3
• Polar Surface Area: 67.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: UE2075000
• European Hazard Symbols: Highly toxic (T+)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 1
• Risk Statements: 28
• Safety Statements: 22-24/25-45
• GHS Pictograms: GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H400
• GHS Precautionary statements: P264-P273-P301 + P310
• 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; Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 1
• Storage Temperature: 2-8°C

Product Information

• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 10 mg
• Empirical Formula (Hill Notation): C7H14N2O3S

DETAILS

Sigma Aldrich - 31258

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

Sigma Aldrich - 36784

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

Toronto Research Chemicals - A514665

Aldicarb Sulfoxide 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)