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920-38-7 molecular structure
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sodium prop-2-ynoate

ChemBase ID: 176943
Molecular Formular: C3HNaO2
Molecular Mass: 92.02861
Monoisotopic Mass: 91.98742355
SMILES and InChIs

SMILES:
C(#C)C(=O)[O-].[Na+]
Canonical SMILES:
[O-]C(=O)C#C.[Na+]
InChI:
InChI=1S/C3H2O2.Na/c1-2-3(4)5;/h1H,(H,4,5);/q;+1/p-1
InChIKey:
LWLVRCRDPVJBKL-UHFFFAOYSA-M

Cite this record

CBID:176943 http://www.chembase.cn/molecule-176943.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sodium prop-2-ynoate
IUPAC Traditional name
sodium propiolate
Synonyms
Acetylenecarboxylic Acid Sodium Salt
2-Propynoic Acid Sodium Salt
Sodium Propiolate
Sodium Propynoate
Propiolic Acid Sodium Salt
CAS Number
920-38-7
PubChem SID
164232853
PubChem CID
4314123

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC P786330 external link Add to cart
PubChem 4314123 external link
Data Source Data ID Price
TRC
P786330 external link Add to cart Please log in.
Data Source Data ID
PubChem 4314123 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.9903686  H Acceptors
H Donor LogD (pH = 5.5) -3.0365708 
LogD (pH = 7.4) -3.341814  Log P 0.18196973 
Molar Refractivity 26.6211 cm3 Polarizability 5.654532 Å3
Polar Surface Area 40.13 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Methanol expand Show data source
Apperance
Pink Solid expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - P786330 external link
A bactericidal and fungicidal.

REFERENCES

REFERENCES

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  • • Schoppelrei, J., et al.: J. Phys. Chem., 100, 14343 (1996)
  • • Kolb, H., et al.: Drug Discovery Today, 8, 1128 (1996)
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PATENTS

PATENTS

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INTERNET

INTERNET

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