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14282-56-5 molecular structure
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disodium bis(ethoxycarbonyl)thiophene-3,4-bis(olate)

ChemBase ID: 150987
Molecular Formular: C10H10Na2O6S
Molecular Mass: 304.22734
Monoisotopic Mass: 303.9993476
SMILES and InChIs

SMILES:
CCOC(=O)c1c(c(c(s1)C(=O)OCC)[O-])[O-].[Na+].[Na+]
Canonical SMILES:
CCOC(=O)c1sc(c(c1[O-])[O-])C(=O)OCC.[Na+].[Na+]
InChI:
InChI=1S/C10H12O6S.2Na/c1-3-15-9(13)7-5(11)6(12)8(17-7)10(14)16-4-2;;/h11-12H,3-4H2,1-2H3;;/q;2*+1/p-2
InChIKey:
PCSQVUZNLOEFFP-UHFFFAOYSA-L

Cite this record

CBID:150987 http://www.chembase.cn/molecule-150987.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
disodium bis(ethoxycarbonyl)thiophene-3,4-bis(olate)
IUPAC Traditional name
disodium bis(ethoxycarbonyl)thiophene-3,4-bis(olate)
Synonyms
3,4-Dihydroxythiophene-2,5-dicarboxylic acid diethyl ester disodium salt
3,4-二羟基噻吩-2,5-二羧酸二乙酯 二钠盐
CAS Number
14282-56-5
MDL Number
MFCD00159536
PubChem SID
162245146
24878538
PubChem CID
54671964

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
541478 external link Add to cart Please log in.
Data Source Data ID
PubChem 54671964 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.2885356  H Acceptors
H Donor LogD (pH = 5.5) 3.4253943 
LogD (pH = 7.4) 3.1008067  Log P 3.432006 
Molar Refractivity 81.3422 cm3 Polarizability 22.441977 Å3
Polar Surface Area 98.72 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
320-325 °C(lit.) 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
Empirical Formula (Hill Notation)
C10H10Na2O6S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 541478 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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