ethyl 1,2,2,2-tetrachloroethyl ethoxy(sulfanylidene)phosphonite

• ChemBase ID: 126502
• Molecular Formular: C6H11Cl4O3PS
• Molecular Mass: 336.000501
• Monoisotopic Mass: 333.89206256
• SMILES: ClC(OP(=S)(OCC)OCC)C(Cl)(Cl)Cl
• Canonical SMILES: CCOP(=S)(OC(C(Cl)(Cl)Cl)Cl)OCC
• InChI: InChI=1S/C6H11Cl4O3PS/c1-3-11-14(15,12-4-2)13-5(7)6(8,9)10/h5H,3-4H2,1-2H3
• InChIKey: XFDJMIHUAHSGKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1,2,2,2-tetrachloroethyl ethoxy(sulfanylidene)phosphonite; diethyl sulfanylidene(1,2,2,2-tetrachloroethoxy)phosphonite
• IUPAC Traditional name: ethyl 1,2,2,2-tetrachloroethyl ethoxy(sulfanylidene)phosphonite; chlorethoxyfos
• Synonyms: Chlorethoxyfos; (±)-O,O-Diethyl O-(1,2,2,2-tetrachloroethyl) phosphorothioate; Chlorethoxyfos

Database IDs

• CAS Number: 54593-83-8
• MDL Number: MFCD01704894
• Beilstein Number: 2505303
• PubChem SID: 162220835
• PubChem CID: 91655
• Chemspider ID: 82758
• KEGG ID: C18677
• Wikipedia Title: Chlorethoxyfos

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.121954
• LogD (pH = 7.4): 4.121954
• Log P: 4.121954
• Molar Refractivity: 70.1089 cm^3
• Polarizability: 28.232016 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 128 °C; 262.4 °F

Safety Information

• European Hazard Symbols: Nature polluting (N); Highly toxic (T+)
• German water hazard class: 3
• Risk Statements: 26/27/28-36-50/53
• Safety Statements: 26-28-36/37-45-60-61
• GHS Pictograms: GHS06; GHS09
• GHS Signal Word: Danger
• Main Hazard: Toxic
• GHS Hazard statements: H300-H310-H319-H330-H410
• GHS Precautionary statements: P260-P264-P273-P280-P284-P301 + P310
• Storage Temperature: 2-8°C

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C6H11Cl4O3PS

DETAILS

Sigma Aldrich - 32456

Legal Information
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