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831-59-4 molecular structure
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disodium benzene-1,3-disulfonate

ChemBase ID: 89690
Molecular Formular: C6H4Na2O6S2
Molecular Mass: 282.2019
Monoisotopic Mass: 281.92446841
SMILES and InChIs

SMILES:
S(=O)(=O)(c1cc(ccc1)S(=O)(=O)[O-])[O-].[Na+].[Na+]
Canonical SMILES:
[O-]S(=O)(=O)c1cccc(c1)S(=O)(=O)[O-].[Na+].[Na+]
InChI:
InChI=1S/C6H6O6S2.2Na/c7-13(8,9)5-2-1-3-6(4-5)14(10,11)12;;/h1-4H,(H,7,8,9)(H,10,11,12);;/q;2*+1/p-2
InChIKey:
XWPWZOJBTOJEGW-UHFFFAOYSA-L

Cite this record

CBID:89690 http://www.chembase.cn/molecule-89690.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
disodium benzene-1,3-disulfonate
IUPAC Traditional name
disodium benzene-1,3-disulfonate
dipotassium benzene-1,3-disulfonate
Synonyms
Disodium 1,3-benzenesulfonate
Benzene-1,3-disulfonic acid disodium salt
Sodium benzene-1,3-disulphonate
Benzene-1,3-disulphonic acid disodium salt 94%
Benzene-1,3-disulfonic acid disodium salt
Sodium benzene-1,3-disulfonate
BENZENE-1,3-DISULFONIC ACID, NA SALT, TECH
苯-1,3-二磺酸二钠盐
苯-1,3-二磺酸 二钠盐
1,3-苯二磺酸二钠盐
CAS Number
831-59-4
EC Number
212-606-4
MDL Number
MFCD00007492
Beilstein Number
4170805
PubChem SID
162076553
24847678
24855437
PubChem CID
71577

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -3.3013804  H Acceptors
H Donor LogD (pH = 5.5) -4.417737 
LogD (pH = 7.4) -4.4177384  Log P 0.33505926 
Molar Refractivity 45.0596 cm3 Polarizability 19.592642 Å3
Polar Surface Area 114.4 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
300°C expand Show data source
Density
1.124 expand Show data source
Storage Warning
Hygroscopic expand Show data source
Irritant/Hygroscopic/Store under Argon 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
Download expand Show data source
German water hazard class
1 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 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
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
~70% (HPLC) expand Show data source
80% expand Show data source
94% expand Show data source
Grade
technical expand Show data source
technical grade expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
C6H4(SO3Na)2 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05214090 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 259802 external link
Packaging
100 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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