dichloro(2H3)phenyl ethyl ethoxy(sulfanylidene)phosphonite

• ChemBase ID: 136329
• Molecular Formular: C10H13Cl2O3PS
• Molecular Mass: 315.153181
• Monoisotopic Mass: 313.97000727
• SMILES: c1cc(cc(c1OP(=S)(OCC)OCC)Cl)Cl
• Canonical SMILES: CCOP(=S)(Oc1ccc(cc1Cl)Cl)OCC
• InChI: InChI=1S/C10H13Cl2O3PS/c1-3-13-16(17,14-4-2)15-10-6-5-8(11)7-9(10)12/h5-7H,3-4H2,1-2H3
• InChIKey: WGOWCPGHOCIHBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dichloro(^2H₃)phenyl ethyl ethoxy(sulfanylidene)phosphonite
• IUPAC Traditional name: dichloro(^2H₃)phenyl ethyl ethoxy(sulfanylidene)phosphonite
• Synonyms: Dichlofenthion-(ring-d3)

Database IDs

• CAS Number: 1293994-85-0
• MDL Number: MFCD18827460
• PubChem SID: 162230599
• PubChem CID: 71309732

CALCULATED PROPERTIES

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.5833116
• LogD (pH = 7.4): 4.5833116
• Log P: 4.5833116
• Molar Refractivity: 74.9741 cm^3
• Polarizability: 30.263145 Å^3
• Polar Surface Area: 27.69 Å^2

PROPERTIES

Physical Property

• Mass Shift: M+3

Safety Information

• UN Number: 2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H410
• GHS Precautionary statements: P273-P501
• RID/ADR: UN 2810 6.1/PG 3

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 97 atom % D
• Mol. Weight: mol wt 318.08 by atom % calculation
• Empirical Formula (Hill Notation): C10D3H10Cl2O3PS

DETAILS

Sigma Aldrich - 718432

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.