benzyltriphenylphosphanium sodiumamine bromide

• ChemBase ID: 146611
• Molecular Formular: C25H24BrNNaP
• Molecular Mass: 472.332291
• Monoisotopic Mass: 471.07274268
• SMILES: c1ccc(cc1)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.N[Na].[Br-]
• Canonical SMILES: c1ccc(cc1)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Na]N.[Br-]
• InChI: InChI=1S/C25H22P.BrH.H2N.Na/c1-5-13-22(14-6-1)21-26(23-15-7-2-8-16-23,24-17-9-3-10-18-24)25-19-11-4-12-20-25;;;/h1-20H,21H2;1H;1H2;/q+1;;-1;+1/p-1
• InChIKey: HEHHWWBQEVMFQU-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyltriphenylphosphanium sodiumamine bromide
• IUPAC Traditional name: benzyltriphenylphosphanium sodiumamine bromide
• Synonyms: Benzyltriphenylphosphonium bromide + Sodium amide; 苄基三苯基溴化膦 + 氨基钠

Database IDs

• MDL Number: MFCD00066558
• PubChem SID: 24862122; 162240805
• PubChem CID: 16211268

CALCULATED PROPERTIES

• Acid pKa: 17.877207
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.352264
• LogD (pH = 7.4): 6.352264
• Log P: 6.352264
• Molar Refractivity: 111.8338 cm^3
• Polarizability: 44.074738 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 258 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C); Flammable (F); Nature polluting (N)
• UN Number: 1390
• German water hazard class: 3
• Hazard Class: 4.3
• Packing Group: 2
• Risk Statements: 14/15-34-37-50
• Safety Statements: 26-36/37/39-45-61
• GHS Pictograms: GHS02; GHS05; GHS07; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H261-H314-H335-H400
• GHS Precautionary statements: P231 + P232-P261-P273-P280-P305 + P351 + P338-P422
• RID/ADR: UN 1390 4.3/PG 2
• Storage Temperature: 2-8°C

DETAILS

Sigma Aldrich - 359912

Packaging
2, 10 g in glass bottle