[(4-nitrophenyl)methyl]triphenylphosphanium bromide

• ChemBase ID: 83302
• Molecular Formular: C25H21BrNO2P
• Molecular Mass: 478.317501
• Monoisotopic Mass: 477.04932755
• SMILES: [N+](=O)(c1ccc(cc1)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)[O-].[Br-]
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
• InChI: InChI=1S/C25H21NO2P.BrH/c27-26(28)22-18-16-21(17-19-22)20-29(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25;/h1-19H,20H2;1H/q+1;/p-1
• InChIKey: IPJPTPFIJLFWLP-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-nitrophenyl)methyl]triphenylphosphanium bromide
• IUPAC Traditional name: [(4-nitrophenyl)methyl]triphenylphosphanium bromide
• Synonyms: P-NITROBENZYL TRIPHENYL PHOSPHONIUM BROMIDE; Bromo[(4-nitrophenyl)methyl]triphenylphosphorane; NSC 104840; NSC 617038; (4-Nitrobenzyl)triphenylphosphonium bromide; (4-nitrobenzyl)(triphenyl)phosphonium bromide; (4-硝基苄基)三苯基溴化膦; (4-硝基苄基)三苯基溴化磷鎓

Database IDs

• CAS Number: 2767-70-6
• EC Number: 220-444-0
• MDL Number: MFCD00032108
• PubChem SID: 24864501; 162070421
• PubChem CID: 197008

CALCULATED PROPERTIES

• Acid pKa: 15.417845
• 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: 45.78874 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 275 °C (dec.)(lit.); ca 280°C dec.

Safety Information

• RTECS: TA2390000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Linear Formula: O2NC6H4CH2P(C6H5)3Br

DETAILS

MP Biomedicals - 05221172

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 393053

Packaging
10 g in poly bottle
50 g in glass bottle
Application
Reactant for the synthesis of:
• PPAR agonists derived from LXR antagonists1
• Stilbene derivatives for use in detection of nerve agents2 and for attaching to polymers to elicit fluorescent behavior3
• Distyrylfurans4
• Pyrethoids with insecticidal activity5
• Pyridinylidene amines with antimalarial activity6