(3-methylbut-2-en-1-yl)triphenylphosphanium bromide

• ChemBase ID: 301856
• Molecular Formular: C23H24BrP
• Molecular Mass: 411.314421
• Monoisotopic Mass: 410.0798994
• SMILES: CC(=CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C.[Br-]
• Canonical SMILES: CC(=CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C.[Br-]
• InChI: InChI=1S/C23H24P.BrH/c1-20(2)18-19-24(21-12-6-3-7-13-21,22-14-8-4-9-15-22)23-16-10-5-11-17-23;/h3-18H,19H2,1-2H3;1H/q+1;/p-1
• InChIKey: FTMCNCGWNJMMQS-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-methylbut-2-en-1-yl)triphenylphosphanium bromide
• IUPAC Traditional name: (3-methylbut-2-en-1-yl)triphenylphosphanium bromide
• Synonyms: (3-Methyl-2-butenyl)triphenylphosphonium bromide; Prenyltriphenylphosphonium bromide; (3,3-Dimethylallyl)triphenylphosphonium bromide; (3,3-二甲基烯丙基)三苯基溴化膦

Database IDs

• CAS Number: 1530-34-3
• EC Number: 216-224-9
• MDL Number: MFCD00051864
• Beilstein Number: 3641199

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.989037
• LogD (pH = 7.4): 5.989037
• Log P: 5.989037
• Molar Refractivity: 106.3394 cm^3
• Polarizability: 41.59287 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 235-239°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: 98+%