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15968-01-1 molecular structure
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disodium benzene-1,2-dicarboxylate

ChemBase ID: 110686
Molecular Formular: C8H4Na2O4
Molecular Mass: 210.0945
Monoisotopic Mass: 209.99049717
SMILES and InChIs

SMILES:
[Na+].[Na+].[O-]C(=O)c1ccccc1C(=O)[O-]
Canonical SMILES:
[O-]C(=O)c1ccccc1C(=O)[O-].[Na+].[Na+]
InChI:
InChI=1S/C8H6O4.2Na/c9-7(10)5-3-1-2-4-6(5)8(11)12;;/h1-4H,(H,9,10)(H,11,12);;/q;2*+1/p-2
InChIKey:
HQWKKEIVHQXCPI-UHFFFAOYSA-L

Cite this record

CBID:110686 http://www.chembase.cn/molecule-110686.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
disodium benzene-1,2-dicarboxylate
IUPAC Traditional name
dipotassium phthalate
Synonyms
SODIUM PHTHALATE (NEUTRAL)
CAS Number
15968-01-1
PubChem SID
162089342
PubChem CID
85215

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
05215934 external link Add to cart Please log in.
Data Source Data ID
PubChem 85215 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
LogD (pH = 7.4) -4.100739  Log P 1.2884116 
Molar Refractivity 62.2446 cm3 Polarizability 14.898578 Å3
Polar Surface Area 80.26 Å2 Rotatable Bonds
Lipinski's Rule of Five true  Acid pKa 2.9412112 
H Acceptors H Donor
LogD (pH = 5.5) -1.533879 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05215934 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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