[(dimethylcarbamoyl)(methylsulfanyl)methylidene]amino N-methylcarbamate

• ChemBase ID: 128766
• Molecular Formular: C7H13N3O3S
• Molecular Mass: 219.26142
• Monoisotopic Mass: 219.06776229
• SMILES: O=C(/C(=N/OC(=O)NC)/SC)N(C)C
• Canonical SMILES: CNC(=O)O/N=C(/C(=O)N(C)C)\SC
• InChI: InChI=1S/C7H13N3O3S/c1-8-7(12)13-9-5(14-4)6(11)10(2)3/h1-4H3,(H,8,12)
• InChIKey: KZAUOCCYDRDERY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(dimethylcarbamoyl)(methylsulfanyl)methylidene]amino N-methylcarbamate
• IUPAC Traditional name: oxamyl
• Synonyms: N,N-Dimethyl-2-methyl-carbamoyloximino-2-(dimethylthio) acetamide; Thioxamyl; Oxamyl; Oxamyl; 杀线威

Database IDs

• CAS Number: 23135-22-0
• EC Number: 245-445-3
• MDL Number: MFCD00055334
• Beilstein Number: 2212753
• PubChem SID: 24862266; 24867989; 162223070; 24899285
• PubChem CID: 31657; 9595287
• Chemspider ID: 29356
• Wikipedia Title: Oxamyl

CALCULATED PROPERTIES

• Acid pKa: 13.862777
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.31968477
• LogD (pH = 7.4): 0.31968465
• Log P: 0.3196848
• Molar Refractivity: 53.6656 cm^3
• Polarizability: 20.68036 Å^3
• Polar Surface Area: 71.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Colorless crystalline solid
• Melting Point: 100-102 °C; 108-110 °C (dimorphic); 95-101 °C
• Density: 0.97 g/cm^3

Safety Information

• RTECS: RP2300000
• 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: 21-26/28-51/53
• Safety Statements: 36/37-45-61
• GHS Pictograms: GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H312-H330-H411
• 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: 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): C7H13N3O3S

DETAILS

Sigma Aldrich - 36184

Legal Information
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