[2-methyl-2-(methylsulfanyl)propylidene]amino N-methylcarbamate

• ChemBase ID: 125671
• Molecular Formular: C7H14N2O2S
• Molecular Mass: 190.26326
• Monoisotopic Mass: 190.0775987
• SMILES: O=C(O/N=C/C(SC)(C)C)NC
• Canonical SMILES: CNC(=O)O/N=C/C(SC)(C)C
• InChI: InChI=1S/C7H14N2O2S/c1-7(2,12-4)5-9-11-6(10)8-3/h5H,1-4H3,(H,8,10)
• InChIKey: QGLZXHRNAYXIBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-methyl-2-(methylsulfanyl)propylidene]amino N-methylcarbamate; (E)-[2-methyl-2-(methylsulfanyl)propylidene]amino N-methylcarbamate
• IUPAC Traditional name: aldicarb; temik
• Synonyms: Temik; Aldicarb; Aldicarb; O-(Methylcarbamoyl)-2-methyl-2-(methylthio)propionaldehyd-oxime; 2-Methyl-2-(methylthio)propanal O-[(Methylamino)carbonyl]oxime; 2-Methyl-2-(methylthio)propionaldehyde O-(Methylcarbamoyl)oxime; NSC 379586; OMS 771; Temik 10G; Temik G 10; UC 21149; 涕灭威; 2-甲基-2-(甲硫基)丙醛-O-[(甲基氨基)羰基]肟

Database IDs

• CAS Number: 116-06-3
• EC Number: 204-123-2
• MDL Number: MFCD00041807
• Beilstein Number: 2209304
• PubChem SID: 162220021; 24860193
• PubChem CID: 9570071
• CHEMBL: 91732
• Chemspider ID: 7844539
• KEGG ID: C11015
• Unique Ingredient Identifier: 8V071SH05P
• Wikipedia Title: Aldicarb

CALCULATED PROPERTIES

• Acid pKa: 14.33155
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2755873
• LogD (pH = 7.4): 1.2756453
• Log P: 1.2756461
• Molar Refractivity: 49.9523 cm^3
• Polarizability: 19.350794 Å^3
• Polar Surface Area: 50.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100°C
• Boiling Point: Decomposes before boiling point
• Flash Point: >100 °C; >212 °F
• Density: 1.195 g/cm3

Safety Information

• RTECS: UE2275000
• European Hazard Symbols: Nature polluting (N); Highly toxic (T+)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 1
• Risk Statements: 24-26/28-50/53
• Safety Statements: 22-36/37-45-60-61
• GHS Pictograms: GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H311-H330-H410
• GHS Precautionary statements: P260-P264-P273-P280-P284-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
• RID/ADR: UN 2811 6.1/PG 1

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C7H14N2O2S

DETAILS

Sigma Aldrich - 33386

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

Toronto Research Chemicals - A514650

Aldicarb is used as an insecticide.

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)