(2-chloroethyl)triphenylphosphanium bromide

• ChemBase ID: 301859
• Molecular Formular: C20H19BrClP
• Molecular Mass: 405.695621
• Monoisotopic Mass: 404.00962692
• SMILES: c1ccc(cc1)[P+](CCCl)(c1ccccc1)c1ccccc1.[Br-]
• Canonical SMILES: ClCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
• InChI: InChI=1S/C20H19ClP.BrH/c21-16-17-22(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: HETXOZDAMZALJQ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-chloroethyl)triphenylphosphanium bromide
• IUPAC Traditional name: (2-chloroethyl)triphenylphosphanium bromide
• Synonyms: (2-Chloroethyl)triphenylphosphonium bromide; (2-氯乙基)三苯基溴化膦

Database IDs

• CAS Number: 31238-20-7
• EC Number: 250-527-7
• MDL Number: MFCD00051877

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.1363735
• LogD (pH = 7.4): 5.1363735
• Log P: 5.1363735
• Molar Refractivity: 96.7185 cm^3
• Polarizability: 38.01355 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 169-172°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+%