(chloromethyl)triphenylphosphanium iodide

• ChemBase ID: 303937
• Molecular Formular: C19H17ClIP
• Molecular Mass: 438.669511
• Monoisotopic Mass: 437.98011285
• SMILES: c1ccc(cc1)[P+](CCl)(c1ccccc1)c1ccccc1.[I-]
• Canonical SMILES: ClC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[I-]
• InChI: InChI=1S/C19H17ClP.HI/c20-16-21(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19;/h1-15H,16H2;1H/q+1;/p-1
• InChIKey: YMNRWRKDEPEIAQ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (chloromethyl)triphenylphosphanium iodide
• IUPAC Traditional name: (chloromethyl)triphenylphosphanium iodide
• Synonyms: (Chloromethyl)triphenylphosphonium iodide; (氯甲基)三苯基碘化膦

Database IDs

• CAS Number: 68089-86-1
• MDL Number: MFCD00051876
• Beilstein Number: 4062471

CALCULATED PROPERTIES

• Acid pKa: 19.861822
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.0414157
• LogD (pH = 7.4): 5.0414157
• Log P: 5.0414157
• Molar Refractivity: 91.6592 cm^3
• Polarizability: 36.174877 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: ca 210°C dec.

Safety Information

• Storage Warning: Light Sensitive & 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: 98+%

REFERENCES

• Wittig precursor of vinyl chlorides. With aromatic aldehydes, the products can be dehydrohalogenated to alkynes by strong base: J. Chem. Soc., Chem. Commun., 446 (1978). See Appendix 1.