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

ChemBase ID: 148732
Molecular Formular: C6H6Na2O9S2
Molecular Mass: 332.21598
Monoisotopic Mass: 331.92486233
SMILES and InChIs

SMILES:
c1c(cc(c(c1O)O)S(=O)(=O)[O-])S(=O)(=O)[O-].O.[Na+].[Na+]
Canonical SMILES:
Oc1cc(cc(c1O)S(=O)(=O)[O-])S(=O)(=O)[O-].O.[Na+].[Na+]
InChI:
InChI=1S/C6H6O8S2.2Na.H2O/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);;;1H2/q;2*+1;/p-2
InChIKey:
ZLRROLLKQDRDPI-UHFFFAOYSA-L

Cite this record

CBID:148732 http://www.chembase.cn/molecule-148732.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 hydrate
IUPAC Traditional name
disodium 4,5-dihydroxybenzene-1,3-disulfonate hydrate
Synonyms
4,5-Dihydroxy-1,3-benzenedisulfonic acid disodium salt monohydrate
4,5-Dihydroxy-1,3-benzenedisulfonic acid disodium salt monohydrate
Tiron
Sodium 4,5-dihydroxybenzene-1,3-disulfonate hydrate
4,5-二羟基-1,3-苯二磺酸 二钠盐 一水合物
4,5-二羟基-1,3-苯二磺酸 二钠盐 一水合物
钛试剂
CAS Number
270573-71-2
149-45-1
EC Number
205-741-5
MDL Number
MFCD00007473
MFCD00149531
PubChem SID
162242907
24889224
24850408
PubChem CID
2723960

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2723960 external link

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(lit.) 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
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26 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
95+% expand Show data source
Grade
indicator (for complexometry) expand Show data source
Impurities
~5% water expand Show data source
Linear Formula
(OH)2C6H2(SO3Na)2 · H2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 172553 external link
Application
Colorimetric reagent for iron, manganese, titanium, and molybdenum. Complexing agent.1
Packaging
25, 100 g in poly bottle
Sigma Aldrich - 89460 external link
General description
Visit our Titration Center to learn more.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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