2-methoxy-2,4-dihydro-1,3,2λ5-benzodioxaphosphinine-2-thione

• ChemBase ID: 157649
• Molecular Formular: C8H9O3PS
• Molecular Mass: 216.194021
• Monoisotopic Mass: 216.00100178
• SMILES: COP1(=S)OCc2ccccc2O1
• Canonical SMILES: COP1(=S)OCc2c(O1)cccc2
• InChI: InChI=1S/C8H9O3PS/c1-9-12(13)10-6-7-4-2-3-5-8(7)11-12/h2-5H,6H2,1H3
• InChIKey: OUNSASXJZHBGAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-2,4-dihydro-1,3,2λ^5-benzodioxaphosphinine-2-thione
• IUPAC Traditional name: salithion
• Synonyms: Dioxabenzofos; (RS)-2-Methoxy-4H-1,3,2δ5-benzodioxaphosphinine 2-sulfide; (RS)-2-Methoxy-4H-1,3,2δ5-benzodioxaphosphorine 2-sulfide; 2-Methoxy-4H-1,3,2-benzodioxaphosphorin 2-sulfide; Dioxabenzophos; Salithion

Database IDs

• CAS Number: 3811-49-2
• EC Number: 223-292-3
• MDL Number: MFCD00210363
• Beilstein Number: 1875270
• PubChem SID: 162251786
• PubChem CID: 19657

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.4128337
• LogD (pH = 7.4): 2.4128337
• Log P: 2.4128337
• Molar Refractivity: 54.4219 cm^3
• Polarizability: 22.028378 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Nature polluting (N); Toxic (T)
• German water hazard class: 3
• Risk Statements: 24/25-39/25-51/53
• Safety Statements: 36/37-38-45-61
• GHS Pictograms: GHS06; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H370-H411
• GHS Precautionary statements: P260-P273-P280-P301 + P310-P307 + P311
• Storage Temperature: 2-8°C

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C8H9O3PS

DETAILS

Sigma Aldrich - 35352

Legal Information
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