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305-80-6 molecular structure
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4-(diazyn-1-ium-1-yl)benzene-1-sulfonate

ChemBase ID: 158599
Molecular Formular: C6H4N2O3S
Molecular Mass: 184.17256
Monoisotopic Mass: 183.994263
SMILES and InChIs

SMILES:
c1cc(ccc1[N+]#N)S(=O)(=O)[O-]
Canonical SMILES:
N#[N+]c1ccc(cc1)S(=O)(=O)[O-]
InChI:
InChI=1S/C6H4N2O3S/c7-8-5-1-3-6(4-2-5)12(9,10)11/h1-4H
InChIKey:
UEUIKXVPXLWUDU-UHFFFAOYSA-N

Cite this record

CBID:158599 http://www.chembase.cn/molecule-158599.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(diazyn-1-ium-1-yl)benzene-1-sulfonate
IUPAC Traditional name
4-(diazyn-1-ium-1-yl)benzenesulfonate
Synonyms
4-Diazoniobenzenesulfonate
Diazosulfanilic acid
4-Diazobenzenesulfonic acid
重氮苯磺酸
4-二偶氮苯磺酸
CAS Number
305-80-6
EC Number
206-168-3
MDL Number
MFCD00043219
Beilstein Number
1842703
PubChem SID
162252735
PubChem CID
67539

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
33492 external link Add to cart Please log in.
Data Source Data ID
PubChem 67539 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -3.362919  H Acceptors
H Donor LogD (pH = 5.5) 3.0142472 
LogD (pH = 7.4) 3.0142472  Log P 0.990646 
Molar Refractivity 61.2049 cm3 Polarizability 16.263186 Å3
Polar Surface Area 85.35 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Explosive Explosive (E) expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
3226 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
4.1 expand Show data source
Risk Statements
1-37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H335 expand Show data source
GHS Precautionary statements
P261 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 3226 4.1 expand Show data source
Supplemental Hazard Statements
Reacts violently with water. expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
~50% (T) expand Show data source
Grade
purum expand Show data source
Quality
moistened with water (H2O ~50%) expand Show data source
Empirical Formula (Hill Notation)
C6H4N2O3S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 33492 external link
Other Notes
Used to identify γ-carboxyglutamic acid-containing proteins in crude extracts of protein1

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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