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853-68-9 molecular structure
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disodium 9,10-dioxo-9,10-dihydroanthracene-2,6-disulfonate

ChemBase ID: 130797
Molecular Formular: C14H6Na2O8S2
Molecular Mass: 412.30218
Monoisotopic Mass: 411.92994771
SMILES and InChIs

SMILES:
c1cc2c(cc1S(=O)(=O)[O-])C(=O)c1ccc(cc1C2=O)S(=O)(=O)[O-].[Na+].[Na+]
Canonical SMILES:
O=C1c2ccc(cc2C(=O)c2c1cc(cc2)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]
InChI:
InChI=1S/C14H8O8S2.2Na/c15-13-9-3-1-7(23(17,18)19)5-11(9)14(16)10-4-2-8(6-12(10)13)24(20,21)22;;/h1-6H,(H,17,18,19)(H,20,21,22);;/q;2*+1/p-2
InChIKey:
PKOVWEHDVFYKHL-UHFFFAOYSA-L

Cite this record

CBID:130797 http://www.chembase.cn/molecule-130797.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
disodium 9,10-dioxo-9,10-dihydroanthracene-2,6-disulfonate
IUPAC Traditional name
disodium 9,10-dioxoanthracene-2,6-disulfonate
Synonyms
9,10-Dihydro-9,10-dioxo-2,6-anthracenedisulfonic acid disodium salt
Anthraquinone-2,6-disulfonic acid disodium salt
Disodium anthraquinone-2,6-disulfonate
9,10-Anthraquinone-2,6-disulfonic acid disodium salt
CAS Number
853-68-9
EC Number
212-719-9
MDL Number
MFCD00001230
Beilstein Number
3582949
PubChem SID
162225075
24846731
PubChem CID
70070

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 70070 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -3.274656  H Acceptors
H Donor LogD (pH = 5.5) -3.4722772 
LogD (pH = 7.4) -3.472278  Log P 1.2805195 
Molar Refractivity 80.1526 cm3 Polarizability 32.509773 Å3
Polar Surface Area 148.54 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
H2O: soluble10 mg/mL, clear 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
26-36 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
≥97.0% (HPLC) expand Show data source
≥98% expand Show data source
Grade
purum expand Show data source
Impurities
≤3% water expand Show data source
Empirical Formula (Hill Notation)
C14H6Na2O8S2 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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