ethyl 4-(methylsulfanyl)phenyl (propylsulfanyl)(sulfanylidene)phosphonite

• ChemBase ID: 158274
• Molecular Formular: C12H19O2PS3
• Molecular Mass: 322.446821
• Monoisotopic Mass: 322.02847948
• SMILES: CCCSP(=S)(OCC)Oc1ccc(cc1)SC
• Canonical SMILES: CCCSP(=S)(Oc1ccc(cc1)SC)OCC
• InChI: InChI=1S/C12H19O2PS3/c1-4-10-18-15(16,13-5-2)14-11-6-8-12(17-3)9-7-11/h6-9H,4-5,10H2,1-3H3
• InChIKey: JXHJNEJVUNHLKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(methylsulfanyl)phenyl (propylsulfanyl)(sulfanylidene)phosphonite
• IUPAC Traditional name: sulprofos
• Synonyms: Sulprophos; Sulprofos; 硫灭克磷; 甲丙硫磷

Database IDs

• CAS Number: 35400-43-2
• EC Number: 252-545-0
• MDL Number: MFCD00078721
• Beilstein Number: 1990231
• PubChem SID: 24869215; 24899080; 162252410
• PubChem CID: 37125

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.020906
• LogD (pH = 7.4): 5.020906
• Log P: 5.020906
• Molar Refractivity: 89.1463 cm^3
• Polarizability: 35.568935 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• RTECS: TE4165000
• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 21-23/25-50/53
• Safety Statements: 36/37-45-60-61
• GHS Pictograms: GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301 + H311-H330-H410
• GHS Precautionary statements: P260-P273-P280-P284-P301 + P310-P310
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 2810 6.1/PG 3
• Storage Temperature: 2-8°C

Product Information

• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 100 mg
• Empirical Formula (Hill Notation): C12H19O2PS3

DETAILS

Sigma Aldrich - 45665

Legal Information
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