pentyltriphenylphosphanium bromide

• ChemBase ID: 180383
• Molecular Formular: C23H26BrP
• Molecular Mass: 413.330301
• Monoisotopic Mass: 412.09554946
• SMILES: [P+](c1ccccc1)(c1ccccc1)(c1ccccc1)CCCCC.[Br-]
• Canonical SMILES: CCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
• InChI: InChI=1S/C23H26P.BrH/c1-2-3-13-20-24(21-14-7-4-8-15-21,22-16-9-5-10-17-22)23-18-11-6-12-19-23;/h4-12,14-19H,2-3,13,20H2,1H3;1H/q+1;/p-1
• InChIKey: VAUKWMSXUKODHR-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: pentyltriphenylphosphanium bromide
• IUPAC Traditional name: pentyltriphenylphosphanium bromide
• Synonyms: Pentyltriphenylphosphonium bromide; Amyltriphenylphosphonium Bromide; (n-Amyl)triphenylphosphonium bromide; (1-Pentyl)triphenylphosphonium bromide; (1-戊基)三苯基溴化磷鎓

Database IDs

• CAS Number: 21406-61-1
• EC Number: 244-374-5
• MDL Number: MFCD00031630
• Beilstein Number: 3580453
• PubChem SID: 164236293
• PubChem CID: 2724565

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.396259
• LogD (pH = 7.4): 6.396259
• Log P: 6.396259
• Molar Refractivity: 105.6958 cm^3
• Polarizability: 41.821873 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 164-166°C

Safety Information

• Storage Warning: Hygroscopic
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• 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: 95+%; 98%