[(3-methylphenyl)methyl]triphenylphosphanium chloride

• ChemBase ID: 295214
• Molecular Formular: C26H24ClP
• Molecular Mass: 402.895521
• Monoisotopic Mass: 402.13041508
• SMILES: Cc1cccc(c1)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Cl-]
• Canonical SMILES: Cc1cccc(c1)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Cl-]
• InChI: InChI=1S/C26H24P.ClH/c1-22-12-11-13-23(20-22)21-27(24-14-5-2-6-15-24,25-16-7-3-8-17-25)26-18-9-4-10-19-26;/h2-20H,21H2,1H3;1H/q+1;/p-1
• InChIKey: BNGXYYYYKUGPPF-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3-methylphenyl)methyl]triphenylphosphanium chloride
• IUPAC Traditional name: [(3-methylphenyl)methyl]triphenylphosphanium chloride
• Synonyms: (3-Methylbenzyl)triphenylphosphonium chloride; (3-甲基苄基)三苯基氯化磷鎓

Database IDs

• CAS Number: 63368-37-6
• MDL Number: MFCD00031579
• Beilstein Number: 4071111
• PubChem SID: 180680745
• PubChem CID: 2724863

CALCULATED PROPERTIES

• Acid pKa: 18.094362
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.8656855
• LogD (pH = 7.4): 6.8656855
• Log P: 6.8656855
• Molar Refractivity: 116.875 cm^3
• Polarizability: 45.83903 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: >300°C

Safety Information

• 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%