N-(diethoxyphosphoryl)-4-methyl-1,3-dithiolan-2-imine

• ChemBase ID: 156783
• Molecular Formular: C8H16NO3PS2
• Molecular Mass: 269.321301
• Monoisotopic Mass: 269.03092201
• SMILES: CCOP(=O)(/N=C/1\SCC(S1)C)OCC
• Canonical SMILES: CCOP(=O)(/N=C/1\SCC(S1)C)OCC
• InChI: InChI=1S/C8H16NO3PS2/c1-4-11-13(10,12-5-2)9-8-14-6-7(3)15-8/h7H,4-6H2,1-3H3
• InChIKey: LTQSAUHRSCMPLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(diethoxyphosphoryl)-4-methyl-1,3-dithiolan-2-imine
• IUPAC Traditional name: N-(diethoxyphosphoryl)-4-methyl-1,3-dithiolan-2-imine
• Synonyms: Diethyl (4-methyl-1,3-dithiolan-2-ylidene)phosphoramidate; Mephosfolan; (4-甲基-1,3-二硫戊环-2-亚基)氨基磷酸二乙酯; 二噻磷

Database IDs

• CAS Number: 950-10-7
• EC Number: 213-447-3
• MDL Number: MFCD00128050
• PubChem SID: 24899084; 24861169; 162250920
• PubChem CID: 9568069

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2049654
• LogD (pH = 7.4): 2.2049658
• Log P: 2.2049658
• Molar Refractivity: 66.0624 cm^3
• Polarizability: 26.391035 Å^3
• Polar Surface Area: 47.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: JP1050000
• European Hazard Symbols: Nature polluting (N); Highly toxic (T+)
• UN Number: 2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 1
• Risk Statements: 27/28-51/53
• Safety Statements: 36/37/39-45-61
• GHS Pictograms: GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H310-H411
• GHS Precautionary statements: P264-P273-P280-P301 + P310-P302 + P350-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2810 6.1/PG 1
• Storage Temperature: 2-8°C

Product Information

• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 100 mg
• Empirical Formula (Hill Notation): C8H16NO3PS2

DETAILS

Sigma Aldrich - 34352

Legal Information
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