[(2-nitrophenyl)methyl]triphenylphosphanium bromide

• ChemBase ID: 301996
• Molecular Formular: C25H21BrNO2P
• Molecular Mass: 478.317501
• Monoisotopic Mass: 477.04932755
• SMILES: c1ccc(cc1)[P+](Cc1ccccc1[N+](=O)[O-])(c1ccccc1)c1ccccc1.[Br-]
• Canonical SMILES: [O-][N+](=O)c1ccccc1C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
• InChI: InChI=1S/C25H21NO2P.BrH/c27-26(28)25-19-11-10-12-21(25)20-29(22-13-4-1-5-14-22,23-15-6-2-7-16-23)24-17-8-3-9-18-24;/h1-19H,20H2;1H/q+1;/p-1
• InChIKey: ATURWXASWONPRT-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-nitrophenyl)methyl]triphenylphosphanium bromide
• IUPAC Traditional name: [(2-nitrophenyl)methyl]triphenylphosphanium bromide
• Synonyms: (2-Nitrobenzyl)triphenylphosphonium bromide monohydrate; (2-硝基苄基)三苯基溴化膦,一单水化合物

Database IDs

• CAS Number: 23308-83-0
• MDL Number: MFCD04971966
• Beilstein Number: 4086172

CALCULATED PROPERTIES

• Acid pKa: 16.165747
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.2922482
• LogD (pH = 7.4): 6.2922482
• Log P: 6.2922482
• Molar Refractivity: 118.1543 cm^3
• Polarizability: 45.789352 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: ca 236-240°C

Safety Information

• 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+%