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270573-71-2 molecular structure
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disodium 4,5-dihydroxybenzene-1,3-disulfonate

ChemBase ID: 104925
Molecular Formular: C6H4Na2O8S2
Molecular Mass: 314.2007
Monoisotopic Mass: 313.91429765
SMILES and InChIs

SMILES:
[Na+].[Na+].Oc1cc(cc(c1O)S(=O)(=O)[O-])S(=O)(=O)[O-]
Canonical SMILES:
Oc1cc(cc(c1O)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]
InChI:
InChI=1S/C6H6O8S2.2Na/c7-4-1-3(15(9,10)11)2-5(6(4)8)16(12,13)14;;/h1-2,7-8H,(H,9,10,11)(H,12,13,14);;/q;2*+1/p-2
InChIKey:
ISWQCIVKKSOKNN-UHFFFAOYSA-L

Cite this record

CBID:104925 http://www.chembase.cn/molecule-104925.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
disodium 4,5-dihydroxybenzene-1,3-disulfonate
IUPAC Traditional name
dipotassium 4,5-dihydroxybenzene-1,3-disulfonate
disodium 4,5-dihydroxybenzene-1,3-disulfonate
Synonyms
Catechol 3,5-disulfonic acid disodium salt monohydrate
Sodium 1,2-dihydroxybenzene-3,5-disulfonate monohydrate
1,2-Dihydroxybenzene-3,5-disulfonic acid disodium salt monohydrate
Tiron
4,5-DIHYDROXY-1,3-BENZENEDISULFONIC ACID DISODIUM SALT MONOHYDRATE
1,2-DIHYDROXYBENZENE-3,5-DISULFONIC ACID DISODIUM SALT
4,5-Dihydroxy-1,3-benzenedisulfonic acid disodium salt
Pyrocatechol-3,5-disulfonic acid disodium salt
Tiron
1,2-二羟基苯-3,5-二磺酸二钠盐一水合物
4,5-二羟基-1,3-苯二磺酸 二钠盐
邻苯二酚-3,5-二磺酸 二钠盐
钛试剂
CAS Number
270573-71-2
149-45-1
EC Number
205-741-5
MDL Number
MFCD00007473
Beilstein Number
4629740
Merck Index
149465
PubChem SID
162091780
PubChem CID
9001

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -3.4646583  H Acceptors
H Donor LogD (pH = 5.5) -4.375165 
LogD (pH = 7.4) -4.397831  Log P 0.3779286 
Molar Refractivity 49.0214 cm3 Polarizability 21.013145 Å3
Polar Surface Area 154.86 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
Storage Condition
Room Temperature (15-30°C), Desiccate expand Show data source
Storage Warning
Hygroscopic expand Show data source
RTECS
CZ9263000 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
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-37 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
P280G-P305+P351+P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
Grade
for metal titration expand Show data source
puriss. p.a. expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Empirical Formula (Hill Notation)
C6H4Na2O8S2 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02157741 external link
Disodium Salt
Crystalline
MP Biomedicals - 05215218 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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  • • Reagent for Fe and Ti: Helv. Chim. Acta, 34, 528 (1951).
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PATENTS

PATENTS

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INTERNET

INTERNET

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