methyl 3-{[dimethoxy(sulfanylidene)-λ5-phosphanyl]oxy}-2-methylprop-2-enoate

• ChemBase ID: 158207
• Molecular Formular: C7H13O5PS
• Molecular Mass: 240.213881
• Monoisotopic Mass: 240.02213115
• SMILES: C/C(=C\OP(=S)(OC)OC)/C(=O)OC
• Canonical SMILES: COC(=O)/C(=C/OP(=S)(OC)OC)/C
• InChI: InChI=1S/C7H13O5PS/c1-6(7(8)9-2)5-12-13(14,10-3)11-4/h5H,1-4H3
• InChIKey: NTAHCMPOMKHKEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-{[dimethoxy(sulfanylidene)-λ^5-phosphanyl]oxy}-2-methylprop-2-enoate
• IUPAC Traditional name: methyl 3-{[dimethoxy(sulfanylidene)-λ^5-phosphanyl]oxy}-2-methylprop-2-enoate
• Synonyms: Methacrifos; 虫螨畏

Database IDs

• CAS Number: 62610-77-9
• EC Number: 250-366-2
• MDL Number: MFCD16661253
• PubChem SID: 162252343; 24868586
• PubChem CID: 3034435

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7092385
• LogD (pH = 7.4): 1.7092385
• Log P: 1.7092385
• Molar Refractivity: 56.2237 cm^3
• Polarizability: 23.003016 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: UD3335000
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-43-50/53
• Safety Statements: 36/37-60-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H317-H410
• GHS Precautionary statements: P273-P280-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 3077 9/PG 3
• Storage Temperature: 2-8°C

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C7H13O5PS

DETAILS

Sigma Aldrich - 45569

Legal Information
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