diethyl {[(6-chloro-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)methyl]sulfanyl}(sulfanylidene)phosphonite

• ChemBase ID: 128945
• Molecular Formular: C12H15ClNO4PS2
• Molecular Mass: 367.808561
• Monoisotopic Mass: 366.98686428
• SMILES: Clc1ccc2c(oc(=O)n2CSP(=S)(OCC)OCC)c1
• Canonical SMILES: CCOP(=S)(SCn1c(=O)oc2c1ccc(c2)Cl)OCC
• InChI: InChI=1S/C12H15ClNO4PS2/c1-3-16-19(20,17-4-2)21-8-14-10-6-5-9(13)7-11(10)18-12(14)15/h5-7H,3-4,8H2,1-2H3
• InChIKey: IOUNQDKNJZEDEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl {[(6-chloro-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)methyl]sulfanyl}(sulfanylidene)phosphonite; O,O-diethyl {[(6-chloro-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)methyl]sulfanyl}phosphonothioate
• IUPAC Traditional name: phosalone
• Synonyms: Zolone; Phosalone; Phosalone; 6-chloro-3-(diethoxyphosphinothioylsulfanylmethyl)-1,3-benzoxazol-2-one; 伏杀磷

Database IDs

• CAS Number: 2310-17-0
• EC Number: 218-996-2
• MDL Number: MFCD00055499
• Beilstein Number: 694650
• PubChem SID: 162223247
• PubChem CID: 4793
• CHEBI ID: 8121
• Chemspider ID: 4629
• KEGG ID: C11028
• Unique Ingredient Identifier: 448B85HT8M
• Wikipedia Title: Phosalone

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.745463
• LogD (pH = 7.4): 3.745463
• Log P: 3.745463
• Molar Refractivity: 89.2424 cm^3
• Polarizability: 35.637672 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 3.05 mg/L in water; many organic solvents
• Apperance: Colorless crystaline
• Melting Point: 47.5 - 48°C
• Flash Point: 100 °C; 212 °F
• Density: 1.39 g cm^-3
• Odor: garlic

Safety Information

• RTECS: TD5175000
• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 20/21-25-43-50/53
• Safety Statements: 36/37-45-60-61
• GHS Pictograms: GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H312-H317-H332-H410
• GHS Precautionary statements: P273-P280-P301 + P310-P501
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 97%
• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: pkg of 100 mg
• Empirical Formula (Hill Notation): C12H15ClNO4PS2

DETAILS

Sigma Aldrich - 36194

Legal Information
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