(13C,2H3)methyltris(4-methylphenyl)phosphanium iodide

• ChemBase ID: 174427
• Molecular Formular: C22H24IP
• Molecular Mass: 447.29684584
• Monoisotopic Mass: 447.06939024
• SMILES: [P+](c1ccc(cc1)C)(c1ccc(cc1)C)(c1ccc(cc1)C)[13CH3].[I-]
• Canonical SMILES: Cc1ccc(cc1)[P+](c1ccc(cc1)C)(c1ccc(cc1)C)[13CH3].[I-]
• InChI: InChI=1S/C22H24P.HI/c1-17-5-11-20(12-6-17)23(4,21-13-7-18(2)8-14-21)22-15-9-19(3)10-16-22;/h5-16H,1-4H3;1H/q+1;/p-1/i4+1
• InChIKey: SUQPXWWSBRNXEE-VZHAHHFWSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (^1^3C,^2H₃)methyltris(4-methylphenyl)phosphanium iodide
• IUPAC Traditional name: (^1^3C,^2H₃)methyltris(4-methylphenyl)phosphanium iodide
• Synonyms: (Methyl)tris(4-methylphenyl)phosphonium Iodide-d3,13C; (Methyl)tris(p-tolyl)phosphonium Iodide-d3,13C; (Methyl)tri-4-tolylphosphonium Iodide-d3,13C

Database IDs

• CAS Number: unlabelled:1896-61-3
• PubChem SID: 164230337
• PubChem CID: 46782335

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.271833
• LogD (pH = 7.4): 6.271833
• Log P: 6.271833
• Molar Refractivity: 102.2956 cm^3
• Polarizability: 39.73517 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Ether
• Apperance: White Solid (Powder)

DETAILS

Toronto Research Chemicals - M331253

Wittig reagent