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162103693 molecular structure
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5-(4-acetylphenoxymethyl)furan-2-carboxylic acid

ChemBase ID: 71736
Molecular Formular: C14H12O5
Molecular Mass: 260.24208
Monoisotopic Mass: 260.06847348
SMILES and InChIs

SMILES:
o1c(ccc1C(=O)O)COc1ccc(cc1)C(=O)C
Canonical SMILES:
CC(=O)c1ccc(cc1)OCc1ccc(o1)C(=O)O
InChI:
InChI=1S/C14H12O5/c1-9(15)10-2-4-11(5-3-10)18-8-12-6-7-13(19-12)14(16)17/h2-7H,8H2,1H3,(H,16,17)
InChIKey:
LVRXELBJNRHQLM-UHFFFAOYSA-N

Cite this record

CBID:71736 http://www.chembase.cn/molecule-71736.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(4-acetylphenoxymethyl)furan-2-carboxylic acid
IUPAC Traditional name
5-(4-acetylphenoxymethyl)furan-2-carboxylic acid
Synonyms
5-[(4-Acetylphenoxy)methyl]-2-furoic acid
PubChem SID
162103693
PubChem CID
4683144

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
077358 external link Add to cart Please log in.
Data Source Data ID
PubChem 4683144 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.1123633  H Acceptors
H Donor LogD (pH = 5.5) -0.6236351 
LogD (pH = 7.4) -1.7241058  Log P 1.7355258 
Molar Refractivity 67.0612 cm3 Polarizability 25.430826 Å3
Polar Surface Area 76.74 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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