N-[methoxy(methylsulfanyl)phosphoryl]acetamide

• ChemBase ID: 125588
• Molecular Formular: C4H10NO3PS
• Molecular Mass: 183.165861
• Monoisotopic Mass: 183.01190082
• SMILES: O=C(NP(=O)(OC)SC)C
• Canonical SMILES: COP(=O)(NC(=O)C)SC
• InChI: InChI=1S/C4H10NO3PS/c1-4(6)5-9(7,8-2)10-3/h1-3H3,(H,5,6,7)
• InChIKey: YASYVMFAVPKPKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[methoxy(methylsulfanyl)phosphoryl]acetamide
• IUPAC Traditional name: acephate
• Synonyms: Acephate; Acephate solution; O,S-Dimethyl N-acetylphosphoramidothioate; Acephate; Acetylphosphoramidothioic Acid O,S-Dimethyl Ester; Ortho 12420; Orthene; 乙酰甲胺磷 溶液; O,S-二甲基乙酰基硫代磷酰胺酯; 乙酰甲胺磷

Database IDs

• CAS Number: 30560-19-1
• EC Number: 200-835-2; 250-241-2
• MDL Number: MFCD00055361
• Beilstein Number: 1936365
• PubChem SID: 24863047; 24899286; 24868762; 162219938
• PubChem CID: 1982
• CHEBI ID: 34520
• Chemspider ID: 1905
• KEGG ID: C14426
• Unique Ingredient Identifier: 3Y417O444D
• Wikipedia Title: Acephate

CALCULATED PROPERTIES

• Acid pKa: 6.5389404
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.36317065
• LogD (pH = 7.4): -0.9847552
• Log P: -0.3296817
• Molar Refractivity: 41.2445 cm^3
• Polarizability: 16.540777 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Water
• Apperance: White Solid
• Melting Point: 78-80°C
• Flash Point: 2 °C; 35.6 °F

Safety Information

• Storage Condition: Refrigerator, Under Inert Atmosphere
• RTECS: TB4760000
• European Hazard Symbols: Flammable (F); Harmful (Xn)
• UN Number: 1648
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-20/21/22-36; 22
• Safety Statements: 16-36/37; 36
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger; Warning
• GHS Hazard statements: H225-H302-H312-H319-H332; H302
• GHS Precautionary statements: P210-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves; Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1648 3/PG 2
• Storage Temperature: 2-8°C

Product Information

• Concentration: 100 ng/μL in acetonitrile
• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: pkg of 250 mg
• Empirical Formula (Hill Notation): C4H10NO3PS

DETAILS

Sigma Aldrich - 36992

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PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

Sigma Aldrich - 45315

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PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

Toronto Research Chemicals - A130850

Contact and systemic insecticide.