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2767-70-6 molecular structure
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[(4-nitrophenyl)methyl]triphenylphosphanium bromide

ChemBase ID: 83302
Molecular Formular: C25H21BrNO2P
Molecular Mass: 478.317501
Monoisotopic Mass: 477.04932755
SMILES and InChIs

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

Cite this record

CBID:83302 http://www.chembase.cn/molecule-83302.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
2767-70-6
EC Number
220-444-0
MDL Number
MFCD00032108
PubChem SID
162070421
24864501
PubChem CID
197008

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.417845  H Acceptors
H Donor LogD (pH = 5.5) 6.2922482 
LogD (pH = 7.4) 6.2922482  Log P 6.2922482 
Molar Refractivity 118.1543 cm3 Polarizability 45.78874 Å3
Polar Surface Area 43.14 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
275 °C (dec.)(lit.) expand Show data source
ca 280°C dec. expand Show data source
RTECS
TA2390000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
O2NC6H4CH2P(C6H5)3Br expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05221172 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 393053 external link
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

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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