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813-56-9 molecular structure
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(2H2)propanedi(2H)oic acid

ChemBase ID: 145523
Molecular Formular: C3H4O4
Molecular Mass: 104.06146
Monoisotopic Mass: 104.01095861
SMILES and InChIs

SMILES:
C(C(=O)O)C(=O)O
Canonical SMILES:
OC(=O)CC(=O)O
InChI:
InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)
InChIKey:
OFOBLEOULBTSOW-UHFFFAOYSA-N

Cite this record

CBID:145523 http://www.chembase.cn/molecule-145523.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2H2)propanedi(2H)oic acid
IUPAC Traditional name
(2H2)propanedi(2H)oic acid
Synonyms
Malonic acid-d4
丙二酸-d4
CAS Number
813-56-9
EC Number
212-385-4
MDL Number
MFCD00002710
PubChem SID
24850532
162239728
PubChem CID
123087

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
175854 external link Add to cart Please log in.
Data Source Data ID
PubChem 123087 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.428424  H Acceptors
H Donor LogD (pH = 5.5) -3.4132009 
LogD (pH = 7.4) -5.336086  Log P -0.33111727 
Molar Refractivity 18.9878 cm3 Polarizability 8.039609 Å3
Polar Surface Area 74.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
132-135 °C (dec.)(lit.) expand Show data source
Mass Shift
M+4 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
1 expand Show data source
Risk Statements
20/21/22 expand Show data source
Safety Statements
26-36/37/39 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H312-H332 expand Show data source
GHS Precautionary statements
P280 expand Show data source
Isotopic Purity
99 atom % D expand Show data source
Mol. Weight
mol wt 108.05 by atom % calculation expand Show data source
Linear Formula
CD2(CO2D)2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 175854 external link
Packaging
10 g in glass bottle
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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