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153277-35-1 molecular structure
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sodium 9,10-dioxo-9,10-dihydroanthracene-2-sulfonate hydrate

ChemBase ID: 140220
Molecular Formular: C14H9NaO6S
Molecular Mass: 328.27243
Monoisotopic Mass: 328.00175329
SMILES and InChIs

SMILES:
c1ccc2c(c1)C(=O)c1ccc(cc1C2=O)S(=O)(=O)[O-].O.[Na+]
Canonical SMILES:
O=C1c2cc(ccc2C(=O)c2c1cccc2)S(=O)(=O)[O-].O.[Na+]
InChI:
InChI=1S/C14H8O5S.Na.H2O/c15-13-9-3-1-2-4-10(9)14(16)12-7-8(20(17,18)19)5-6-11(12)13;;/h1-7H,(H,17,18,19);;1H2/q;+1;/p-1
InChIKey:
KHILLYASAGTPOI-UHFFFAOYSA-M

Cite this record

CBID:140220 http://www.chembase.cn/molecule-140220.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sodium 9,10-dioxo-9,10-dihydroanthracene-2-sulfonate hydrate
IUPAC Traditional name
sodium 9,10-dioxoanthracene-2-sulfonate hydrate
Synonyms
9,10-Dihydro-9,10-dioxo-2-anthracenesulfonic acid sodium salt
9,10-Dihydro-9,10-dioxo-2-anthracenesulfonic acid sodium salt monohydrate
Sodium anthraquinone-2-sulfonate
Anthraquinone-2-sulfonic acid sodium salt monohydrate
Sodium 9,10-dioxo-9,10-dihydroanthracene-2-sulfonate hydrate
9,10-蒽醌-2-磺酸 钠盐
9,10-蒽醌-2-磺酸 钠盐 一水合物
蒽醌-2-磺酸钠
蒽醌-2-磺酸 钠盐 一水合物
CAS Number
153277-35-1
EC Number
205-009-5
MDL Number
MFCD00149068
Beilstein Number
3580452
PubChem SID
162234464
24847530
PubChem CID
23666331

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 23666331 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -2.6104927  H Acceptors
H Donor LogD (pH = 5.5) -0.2767852 
LogD (pH = 7.4) -0.276786  Log P 2.0996127 
Molar Refractivity 70.6518 cm3 Polarizability 27.836218 Å3
Polar Surface Area 91.34 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
>300 °C(lit.) expand Show data source
RTECS
CB1095550 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
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
≥98.0% (T) expand Show data source
95+% expand Show data source
97% expand Show data source
Grade
purum expand Show data source
Impurities
4.0-6.0% water (Karl Fischer) expand Show data source
Empirical Formula (Hill Notation)
C14H7NaO5S expand Show data source
C14H7NaO5S · H2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 123242 external link
Packaging
1 kg in poly bottle
100 g in poly bottle
Application
Forms charge-transfer complexes with 9,10-dimethoxyanthracene-2-sulfonate.1

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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