4-methanesulfonyl-3-methylphenyl methyl methoxy(sulfanylidene)phosphonite

• ChemBase ID: 158126
• Molecular Formular: C10H15O5PS2
• Molecular Mass: 310.326861
• Monoisotopic Mass: 310.00985221
• SMILES: Cc1cc(ccc1S(=O)(=O)C)OP(=S)(OC)OC
• Canonical SMILES: COP(=S)(Oc1ccc(c(c1)C)S(=O)(=O)C)OC
• InChI: InChI=1S/C10H15O5PS2/c1-8-7-9(15-16(17,13-2)14-3)5-6-10(8)18(4,11)12/h5-7H,1-4H3
• InChIKey: ZDHYERRNXRANLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methanesulfonyl-3-methylphenyl methyl methoxy(sulfanylidene)phosphonite
• IUPAC Traditional name: 4-methanesulfonyl-3-methylphenyl methyl methoxy(sulfanylidene)phosphonite
• Synonyms: Fenthion-sulfone; 倍硫磷砜

Database IDs

• CAS Number: 3761-42-0
• MDL Number: MFCD00155407
• Beilstein Number: 8144183
• PubChem SID: 162252262; 24869666
• PubChem CID: 19578

CALCULATED PROPERTIES

• Acid pKa: 19.721342
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0153363
• LogD (pH = 7.4): 2.0153363
• Log P: 2.0153363
• Molar Refractivity: 74.9121 cm^3
• Polarizability: 30.558342 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: TF9420000
• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25
• Safety Statements: 45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301
• GHS Precautionary statements: P301 + P310
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3
• Storage Temperature: 2-8°C

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C10H15O5PS2

DETAILS

Sigma Aldrich - 46023

Legal Information
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