2,5-dichloro-4-iodophenyl methyl methoxy(sulfanylidene)phosphonite

• ChemBase ID: 158450
• Molecular Formular: C8H8Cl2IO3PS
• Molecular Mass: 412.996551
• Monoisotopic Mass: 411.83535511
• SMILES: COP(=S)(OC)Oc1cc(c(cc1Cl)I)Cl
• Canonical SMILES: COP(=S)(Oc1cc(Cl)c(cc1Cl)I)OC
• InChI: InChI=1S/C8H8Cl2IO3PS/c1-12-15(16,13-2)14-8-4-5(9)7(11)3-6(8)10/h3-4H,1-2H3
• InChIKey: LFVLUOAHQIVABZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dichloro-4-iodophenyl methyl methoxy(sulfanylidene)phosphonite
• IUPAC Traditional name: iodofenphos
• Synonyms: Jodfenphos; 碘硫磷

Database IDs

• CAS Number: 18181-70-9
• EC Number: 242-069-1
• MDL Number: MFCD00055292
• Beilstein Number: 1885795
• PubChem SID: 162252586; 24869070
• PubChem CID: 28935

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.7986403
• LogD (pH = 7.4): 4.7986403
• Log P: 4.7986403
• Molar Refractivity: 78.8394 cm^3
• Polarizability: 31.965193 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: TF0175000
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 21-50/53
• Safety Statements: 36/37-60-61
• GHS Pictograms: GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H311-H400
• GHS Precautionary statements: P273-P280-P312
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3
• Storage Temperature: 2-8°C

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C8H8Cl2IO3PS

DETAILS

Sigma Aldrich - 45544

Legal Information
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