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162104237 molecular structure
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methyl 4-hydroxy-1-benzofuran-6-carboxylate

ChemBase ID: 72066
Molecular Formular: C10H8O4
Molecular Mass: 192.16812
Monoisotopic Mass: 192.04225874
SMILES and InChIs

SMILES:
c12c(cc(C(=O)OC)cc1O)occ2
Canonical SMILES:
COC(=O)c1cc(O)c2c(c1)occ2
InChI:
InChI=1S/C10H8O4/c1-13-10(12)6-4-8(11)7-2-3-14-9(7)5-6/h2-5,11H,1H3
InChIKey:
QXBMFLNFZUZNRZ-UHFFFAOYSA-N

Cite this record

CBID:72066 http://www.chembase.cn/molecule-72066.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 4-hydroxy-1-benzofuran-6-carboxylate
IUPAC Traditional name
methyl 4-hydroxy-1-benzofuran-6-carboxylate
Synonyms
Methyl 4-hydroxy-1-benzofuran-6-carboxylate
methyl 4-hydroxybenzofuran-6-carboxylate
PubChem SID
162104237
PubChem CID
57493871

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 57493871 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.117465  H Acceptors
H Donor LogD (pH = 5.5) 1.8312424 
LogD (pH = 7.4) 1.7567815  Log P 1.8322809 
Molar Refractivity 48.9053 cm3 Polarizability 19.741947 Å3
Polar Surface Area 59.67 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
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Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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