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13529-17-4 molecular structure
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5-formylfuran-2-carboxylic acid

ChemBase ID: 169389
Molecular Formular: C6H4O4
Molecular Mass: 140.09356
Monoisotopic Mass: 140.01095861
SMILES and InChIs

SMILES:
c1(ccc(o1)C=O)C(=O)O
Canonical SMILES:
O=Cc1ccc(o1)C(=O)O
InChI:
InChI=1S/C6H4O4/c7-3-4-1-2-5(10-4)6(8)9/h1-3H,(H,8,9)
InChIKey:
SHNRXUWGUKDPMA-UHFFFAOYSA-N

Cite this record

CBID:169389 http://www.chembase.cn/molecule-169389.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-formylfuran-2-carboxylic acid
IUPAC Traditional name
5-formylfuran-2-carboxylic acid
Synonyms
5-Carboxyfurfuraldehyde
5-Formyl-2-furoic Acid
5-Carboxyfurfural
5-Formylfuran-2-carboxylic Acid
CAS Number
13529-17-4
PubChem SID
162263521
PubChem CID
2793719

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC F700500 external link Add to cart
PubChem 2793719 external link
Data Source Data ID Price
TRC
F700500 external link Add to cart Please log in.
Data Source Data ID
PubChem 2793719 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.0887005  H Acceptors
H Donor LogD (pH = 5.5) -2.0575175 
LogD (pH = 7.4) -3.139487  Log P 0.32357883 
Molar Refractivity 32.1666 cm3 Polarizability 11.624432 Å3
Polar Surface Area 67.51 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Acetone expand Show data source
Methanol expand Show data source
Apperance
Tan Solid expand Show data source
Melting Point
>155°C (dec.) expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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