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41403-35-4 molecular structure
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2,5-dihydro(3,4-13C2)furan-2,5-dione

ChemBase ID: 137579
Molecular Formular: C4H2O3
Molecular Mass: 100.04218968
Monoisotopic Mass: 100.0071036
SMILES and InChIs

SMILES:
[13CH]1=[13CH]C(=O)OC1=O
Canonical SMILES:
O=C1[13CH]=[13CH]C(=O)O1
InChI:
InChI=1S/C4H2O3/c5-3-1-2-4(6)7-3/h1-2H/i1+1,2+1
InChIKey:
FPYJFEHAWHCUMM-ZDOIIHCHSA-N

Cite this record

CBID:137579 http://www.chembase.cn/molecule-137579.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,5-dihydro(3,4-13C2)furan-2,5-dione
IUPAC Traditional name
(3,4-13C2)furan-2,5-dione
Synonyms
Maleic anhydride-2,3-13C2
马来酸酐-2,3-13C2
CAS Number
41403-35-4
MDL Number
MFCD00190334
PubChem SID
24872794
162231841
PubChem CID
16213591

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
492981 external link Add to cart Please log in.
Data Source Data ID
PubChem 16213591 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.55992436  LogD (pH = 7.4) 0.55992436 
Log P 0.55992436  Molar Refractivity 21.4016 cm3
Polarizability 8.099507 Å3 Polar Surface Area 43.37 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
51-56 °C(lit.) expand Show data source
Boiling Point
200 °C(lit.) expand Show data source
Mass Shift
M+2 expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
2215 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
20/21/22-34 expand Show data source
Safety Statements
26-27-36/37/39-45 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-H314-H332 expand Show data source
GHS Precautionary statements
P280-P305 + P351 + P338-P310 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 2215 8/PG 3 expand Show data source
Isotopic Purity
99 atom % 13C expand Show data source
Mol. Weight
mol wt 100.02 by atom % calculation expand Show data source
Empirical Formula (Hill Notation)
13C2C2H2O3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 492981 external link
Packaging
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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