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21668-77-9 molecular structure
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propane-1,3-disulfonic acid

ChemBase ID: 130558
Molecular Formular: C3H8O6S2
Molecular Mass: 204.22202
Monoisotopic Mass: 203.97622998
SMILES and InChIs

SMILES:
C(CS(=O)(=O)O)CS(=O)(=O)O
Canonical SMILES:
OS(=O)(=O)CCCS(=O)(=O)O
InChI:
InChI=1S/C3H8O6S2/c4-10(5,6)2-1-3-11(7,8)9/h1-3H2,(H,4,5,6)(H,7,8,9)
InChIKey:
MGNVWUDMMXZUDI-UHFFFAOYSA-N

Cite this record

CBID:130558 http://www.chembase.cn/molecule-130558.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
propane-1,3-disulfonic acid
IUPAC Traditional name
eprodisate
Synonyms
1,3-Propanedisulfonic acid
1,3-丙二磺酸
CAS Number
21668-77-9
MDL Number
MFCD00191482
PubChem SID
162224836
24898947
PubChem CID
428573

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 428573 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -1.9697242  H Acceptors
H Donor LogD (pH = 5.5) -6.4807143 
LogD (pH = 7.4) -6.4807315  Log P -1.7279339 
Molar Refractivity 36.207 cm3 Polarizability 15.948354 Å3
Polar Surface Area 108.74 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Density
1.33 expand Show data source
Refractive Index
1.4220 expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
1760 expand Show data source
UN3265 expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
2 expand Show data source
III expand Show data source
Risk Statements
20/21/22-34 expand Show data source
34 expand Show data source
Safety Statements
20-26-36/37/39-45 expand Show data source
26-36/37/39-45 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302 + H312 + H332-H314 expand Show data source
H314-H318 expand Show data source
GHS Precautionary statements
P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A expand Show data source
P280-P305 + P351 + P338-P310 expand Show data source
RID/ADR
UN 1760 8/PG 2 expand Show data source
Purity
70% w/v aq. soln. expand Show data source
Concentration
70% in H2O expand Show data source
Impurities
≤5% n-butanol(w/v) expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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