[(methylsulfanyl)methyl]triphenylphosphanium chloride

• ChemBase ID: 293860
• Molecular Formular: C20H20ClPS
• Molecular Mass: 358.864561
• Monoisotopic Mass: 358.07118595
• SMILES: CSC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Cl-]
• Canonical SMILES: CSC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Cl-]
• InChI: InChI=1S/C20H20PS.ClH/c1-22-17-21(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20;/h2-16H,17H2,1H3;1H/q+1;/p-1
• InChIKey: CREBIKHUZHBYJU-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: [(methylsulfanyl)methyl]triphenylphosphanium chloride
• IUPAC Traditional name: [(methylsulfanyl)methyl]triphenylphosphanium chloride
• Synonyms: (Methylthiomethyl)triphenylphosphonium chloride; ((Methylthio)methyl)triphenylphosphonium chloride; (甲硫基甲基)三苯基氯化鏻

Database IDs

• CAS Number: 1779-54-0
• EC Number: 217-221-5
• MDL Number: MFCD00031585
• Beilstein Number: 4171494
• PubChem SID: 180679391
• PubChem CID: 3083732

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.3252025
• LogD (pH = 7.4): 5.3252025
• Log P: 5.3252025
• Molar Refractivity: 99.2878 cm^3
• Polarizability: 39.324844 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 214-220°C

Safety Information

• Storage Warning: Hygroscopic
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 95+%

REFERENCES

• Wittig olefination of carbonyl compounds gives enol thioethers which can be cleaved to the homologated aldehydes: Chem. Ber., 94, 1373 (1961).