dimethyl {[(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)methyl]sulfanyl}(sulfanylidene)phosphonite

• ChemBase ID: 128949
• Molecular Formular: C11H12NO4PS2
• Molecular Mass: 317.321041
• Monoisotopic Mass: 316.9945365
• SMILES: O=C1c2ccccc2C(=O)N1CSP(=S)(OC)OC
• Canonical SMILES: COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC
• InChI: InChI=1S/C11H12NO4PS2/c1-15-17(18,16-2)19-7-12-10(13)8-5-3-4-6-9(8)11(12)14/h3-6H,7H2,1-2H3
• InChIKey: LMNZTLDVJIUSHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl {[(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)methyl]sulfanyl}(sulfanylidene)phosphonite
• IUPAC Traditional name: percolate
• Synonyms: Fosmet; Decemthion; Imidathion; Phthalophos; Phosmet; Phosmet; Phosmet; Imidan; 亚胺硫磷; 亚胺硫磷

Database IDs

• CAS Number: 732-11-6
• EC Number: 211-987-4
• MDL Number: MFCD00055501
• Beilstein Number: 264869
• PubChem SID: 162223251
• PubChem CID: 12901
• CHEBI ID: 38786
• ATC CODE: QP53BB03; QP53AF06
• Chemspider ID: 12367
• KEGG ID: C18756
• Unique Ingredient Identifier: VN04LI540Y
• Wikipedia Title: Phosmet

CALCULATED PROPERTIES

• Polarizability: 30.892134 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1492088
• LogD (pH = 7.4): 2.1492088
• Log P: 2.1492088
• Molar Refractivity: 79.7718 cm^3

PROPERTIES

Physical Property

• Apperance: White to off-white crystals
• Melting Point: 72°C
• Boiling Point: Decomposes at >100 °C
• Flash Point: >100 °C; >212 °F
• Density: 1.03 g/cm3

Safety Information

• RTECS: TE2275000
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 21/22-50/53
• Safety Statements: 22-36/37-60-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H410
• GHS Precautionary statements: P273-P280-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 2
• Storage Temperature: 2-8°C

Product Information

• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 1000 mg
• Empirical Formula (Hill Notation): C11H12NO4PS2

DETAILS

Sigma Aldrich - 36195

Legal Information
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