butan-2-yltriphenylphosphanium bromide

• ChemBase ID: 301889
• Molecular Formular: C22H24BrP
• Molecular Mass: 399.303721
• Monoisotopic Mass: 398.0798994
• SMILES: CCC(C)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
• Canonical SMILES: CCC([P+](c1ccccc1)(c1ccccc1)c1ccccc1)C.[Br-]
• InChI: InChI=1S/C22H24P.BrH/c1-3-19(2)23(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22;/h4-19H,3H2,1-2H3;1H/q+1;/p-1
• InChIKey: HKWAYXKPYJOYEL-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: butan-2-yltriphenylphosphanium bromide
• IUPAC Traditional name: triphenyl(sec-butyl)phosphanium bromide
• Synonyms: (2-Butyl)triphenylphosphonium bromide; (2-丁基)三苯基溴化膦

Database IDs

• CAS Number: 3968-92-1
• EC Number: 223-587-7
• MDL Number: MFCD00050236
• Beilstein Number: 3580097

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.819918
• LogD (pH = 7.4): 5.819918
• Log P: 5.819918
• Molar Refractivity: 100.9618 cm^3
• Polarizability: 39.974476 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 227-237°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: 96%