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73475-11-3 molecular structure
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sodium 2-[(tert-butyl-oxo-$l^{5}-azanylidene)methyl]benzene-1-sulfonate

ChemBase ID: 158671
Molecular Formular: C11H14NNaO4S
Molecular Mass: 279.28793
Monoisotopic Mass: 279.05412321
SMILES and InChIs

SMILES:
CC(C)(C)/[N+](=C/c1ccccc1S(=O)(=O)[O-])/[O-].[Na+]
Canonical SMILES:
[O-]/[N+](=C\c1ccccc1S(=O)(=O)[O-])/C(C)(C)C.[Na+]
InChI:
InChI=1S/C11H15NO4S.Na/c1-11(2,3)12(13)8-9-6-4-5-7-10(9)17(14,15)16;/h4-8H,1-3H3,(H,14,15,16);/q;+1/p-1
InChIKey:
LAIQBHGUFDAJKL-UHFFFAOYSA-M

Cite this record

CBID:158671 http://www.chembase.cn/molecule-158671.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sodium 2-[(tert-butyl-oxo-$l^{5}-azanylidene)methyl]benzene-1-sulfonate
IUPAC Traditional name
sodium 2-[(tert-butyl-oxo-$l^{5}-azanylidene)methyl]benzenesulfonate
Synonyms
2-SPBN sodium salt
2-Sulfonatophenyl tert-butyl nitrone sodium salt
N-tert-Butyl-α-(2-sulfophenyl)nitrone sodium salt
CAS Number
73475-11-3
MDL Number
MFCD00012017
PubChem SID
24857605
162252807
PubChem CID
6508907

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
292664 external link Add to cart Please log in.
Data Source Data ID
PubChem 6508907 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -2.366532  H Acceptors
H Donor LogD (pH = 5.5) -0.53620243 
LogD (pH = 7.4) -0.53620625  Log P -0.08928891 
Molar Refractivity 66.3593 cm3 Polarizability 25.348972 Å3
Polar Surface Area 85.95 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
246 °C (dec.)(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
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
26-37/39 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
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
95% expand Show data source
Linear Formula
NaO3SC6H4CH=N(O)C(CH3)3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 292664 external link
Packaging
1, 5 g in glass bottle
Application
Water-soluble, negatively-charged spin trap used to monitor aqueous phase of SDS micelles.1

REFERENCES

REFERENCES

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PATENTS

PATENTS

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