triphenyl(3,3,3-trichloropropyl)phosphanium chloride

• ChemBase ID: 144620
• Molecular Formular: C21H19Cl4P
• Molecular Mass: 444.161321
• Monoisotopic Mass: 441.99784796
• SMILES: c1ccc(cc1)[P+](CCC(Cl)(Cl)Cl)(c1ccccc1)c1ccccc1.[Cl-]
• Canonical SMILES: ClC(CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)(Cl)Cl.[Cl-]
• InChI: InChI=1S/C21H19Cl3P.ClH/c22-21(23,24)16-17-25(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20;/h1-15H,16-17H2;1H/q+1;/p-1
• InChIKey: CVLBDGPLEYFDOR-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: triphenyl(3,3,3-trichloropropyl)phosphanium chloride
• IUPAC Traditional name: triphenyl(3,3,3-trichloropropyl)phosphanium chloride
• Synonyms: Triphenyl(3,3,3-Trichloropropyl)phosphonium chloride; (3,3,3-Trichloropropyl)triphenylphosphonium chloride; 三苯基(3,3,3-三氯丙基)氯化膦; (3,3,3-三氯丙基)三苯基氯化膦

Database IDs

• CAS Number: 804482-50-6
• MDL Number: MFCD09265083
• PubChem SID: 24885262; 162238832
• PubChem CID: 11751136

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.5760727
• LogD (pH = 7.4): 6.5760727
• Log P: 6.5760727
• Molar Refractivity: 111.6275 cm^3
• Polarizability: 43.472557 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 138-145 °C

Safety Information

• German water hazard class: 3

Product Information

• Purity: 95%
• Linear Formula: Cl3CCH2CH2P(C6H5)3Cl

DETAILS

Sigma Aldrich - 675121

Packaging
1, 5 g in glass bottle
Application
Reactant for:
• Synthesis of DL-histrionicotoxin via a nine step synthesis involving cross-metathesis, oxime formation and Michael addition as the key steps1
• Wittig reactions2