[1-(methylsulfanyl)ethylidene]amino N-methylcarbamate

• ChemBase ID: 128317
• Molecular Formular: C5H10N2O2S
• Molecular Mass: 162.2101
• Monoisotopic Mass: 162.04629857
• SMILES: C/C(=N\OC(=O)NC)/SC
• Canonical SMILES: CNC(=O)O/N=C(/SC)\C
• InChI: InChI=1S/C5H10N2O2S/c1-4(10-3)7-9-5(8)6-2/h1-3H3,(H,6,8)
• InChIKey: UHXUZOCRWCRNSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(methylsulfanyl)ethylidene]amino N-methylcarbamate
• IUPAC Traditional name: methomyl
• Synonyms: Lannate; Mesomile; Methomee; Nudrin; Methomyl; Methomyl; 灭多威

Database IDs

• CAS Number: 16752-77-5
• EC Number: 240-815-0
• MDL Number: MFCD00055451
• Beilstein Number: 3081564
• PubChem SID: 162222625
• PubChem CID: 5353758
• Wikipedia Title: Methomyl

CALCULATED PROPERTIES

• Acid pKa: 13.996229
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.71967435
• LogD (pH = 7.4): 0.71968096
• Log P: 0.71968114
• Molar Refractivity: 40.2551 cm^3
• Polarizability: 15.718625 Å^3
• Polar Surface Area: 50.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 58 g/L in water
• Apperance: Crystals
• Melting Point: 77-82 °C; 78-79 °C
• Density: 1.2946 g/cm^3

Safety Information

• RTECS: AK2975000
• 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: 28-50/53
• Safety Statements: 28-36/37-45-60-61
• GHS Pictograms: GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H410
• GHS Precautionary statements: P264-P273-P301 + P310-P501
• 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 100 mg; ampule of 250 mg
• Suitability: passes test for identity (NMR)
• Impurities: ≤0.5% water (Karl Fischer)
• Empirical Formula (Hill Notation): C5H10N2O2S

DETAILS

Sigma Aldrich - 36159

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