diethyl {[2-chloro-1-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)ethyl]sulfanyl}(sulfanylidene)phosphonite

• ChemBase ID: 126942
• Molecular Formular: C14H17ClNO4PS2
• Molecular Mass: 393.845841
• Monoisotopic Mass: 393.00251434
• SMILES: ClCC(SP(=S)(OCC)OCC)N1C(=O)c2ccccc2C1=O
• Canonical SMILES: ClCC(N1C(=O)c2c(C1=O)cccc2)SP(=S)(OCC)OCC
• InChI: InChI=1S/C14H17ClNO4PS2/c1-3-19-21(22,20-4-2)23-12(9-15)16-13(17)10-7-5-6-8-11(10)14(16)18/h5-8,12H,3-4,9H2,1-2H3
• InChIKey: MUMQYXACQUZOFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl {[2-chloro-1-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)ethyl]sulfanyl}(sulfanylidene)phosphonite
• IUPAC Traditional name: dialifor
• Synonyms: Dialifos; Dialiphor; Dialiphos; Torak; Hercules 14503; Caswell No. 280A; Dialifor; Dialifos; 氯亚胺硫磷

Database IDs

• CAS Number: 10311-84-9
• EC Number: 233-689-3
• MDL Number: MFCD00055503
• Beilstein Number: 1550800
• PubChem SID: 162221268
• PubChem CID: 25146
• Chemspider ID: 23490
• Wikipedia Title: Dialifor

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8197966
• LogD (pH = 7.4): 3.8197966
• Log P: 3.8197966
• Molar Refractivity: 98.447 cm^3
• Polarizability: 38.25931 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >100 °C; >212 °F

Safety Information

• RTECS: TD5165000
• European Hazard Symbols: Nature polluting (N); Highly toxic (T+)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 1
• Risk Statements: 24-28-50/53
• Safety Statements: 28-36/37-45-60-61
• GHS Pictograms: GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H311-H410
• GHS Precautionary statements: P264-P273-P280-P301 + P310-P312-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 1
• Storage Temperature: 2-8°C

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C14H17ClNO4PS2

DETAILS

Sigma Aldrich - 36500

Legal Information
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