dimethyl ({[formyl(methyl)carbamoyl]methyl}sulfanyl)(sulfanylidene)phosphonite

• ChemBase ID: 127474
• Molecular Formular: C6H12NO4PS2
• Molecular Mass: 257.267541
• Monoisotopic Mass: 256.9945365
• SMILES: O=C(N(C=O)C)CSP(=S)(OC)OC
• Canonical SMILES: COP(=S)(SCC(=O)N(C=O)C)OC
• InChI: InChI=1S/C6H12NO4PS2/c1-7(5-8)6(9)4-14-12(13,10-2)11-3/h5H,4H2,1-3H3
• InChIKey: AIKKULXCBHRFOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl ({[formyl(methyl)carbamoyl]methyl}sulfanyl)(sulfanylidene)phosphonite; dimethyl {[2-(N-methylformamido)-2-oxoethyl]sulfanyl}(sulfanylidene)phosphonite
• IUPAC Traditional name: formothion; dimethyl [2-(N-methylformamido)-2-oxoethyl]sulfanyl(sulfanylidene)phosphonite
• Synonyms: Formothion; S-[2-(Formylmethylamino)-2-oxoethyl] O,O-dimethyl dithiophosphate; Formothion solution; S-[2-(甲酰甲氨基)-2-氧代乙基]-O,O-二甲基二硫代磷酸酯; 安果 溶液

Database IDs

• CAS Number: 2540-82-1
• MDL Number: MFCD00210289
• Beilstein Number: 5942199
• PubChem SID: 24870153; 162221793
• PubChem CID: 17345
• Chemspider ID: 16412
• Wikipedia Title: Formothion

CALCULATED PROPERTIES

• Acid pKa: 15.13915
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.2815699
• LogD (pH = 7.4): 0.2815699
• Log P: 0.2815699
• Molar Refractivity: 60.4119 cm^3
• Polarizability: 24.342407 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 25 °C; 77 °F

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 1992
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-20/21/22-36/38
• Safety Statements: 26-36/37
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H302-H312-H315-H319
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1992 3/PG 3
• Storage Temperature: 2-8°C

Product Information

• Concentration: ~80% in xylene
• Grade: PESTANAL®, analytical standard
• Contains: acetic acid anhydride as stabilizer
• Empirical Formula (Hill Notation): C6H12NO4PS2

DETAILS

Sigma Aldrich - 46424

Legal Information
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