2,4-dichlorophenyl ethyl (propylsulfanyl)(sulfanylidene)phosphonite

• ChemBase ID: 157882
• Molecular Formular: C11H15Cl2O2PS2
• Molecular Mass: 345.245361
• Monoisotopic Mass: 343.96281371
• SMILES: CCCSP(=S)(OCC)Oc1ccc(cc1Cl)Cl
• Canonical SMILES: CCCSP(=S)(Oc1ccc(cc1Cl)Cl)OCC
• InChI: InChI=1S/C11H15Cl2O2PS2/c1-3-7-18-16(17,14-4-2)15-11-6-5-9(12)8-10(11)13/h5-6,8H,3-4,7H2,1-2H3
• InChIKey: FITIWKDOCAUBQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichlorophenyl ethyl (propylsulfanyl)(sulfanylidene)phosphonite
• IUPAC Traditional name: prothiofos
• Synonyms: Prothiofos; Prothiofos; Tokuthion; 丙硫磷; 丙硫磷; 氯丙磷

Database IDs

• CAS Number: 34643-46-4
• EC Number: 252-125-7
• MDL Number: MFCD00055300
• Beilstein Number: 1998314
• PubChem SID: 162252018; 24868756; 24867679
• PubChem CID: 36870

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.600778
• LogD (pH = 7.4): 5.600778
• Log P: 5.600778
• Molar Refractivity: 85.997 cm^3
• Polarizability: 34.471786 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• RTECS: TD5680000
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3082
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-50/53
• Safety Statements: 60-61
• GHS Pictograms: GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H330-H410
• GHS Precautionary statements: P260-P273-P284-P310-P501
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3082 9/PG 3
• Storage Temperature: 2-8°C

Product Information

• Grade: PESTANAL®, analytical standard; technical grade
• Packaging: pkg of 50 mg
• Empirical Formula (Hill Notation): C11H15Cl2O2PS2

DETAILS

Sigma Aldrich - 45311

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH