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90484-22-3 molecular structure
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1-benzofuran-7-carboxylic acid

ChemBase ID: 101548
Molecular Formular: C9H6O3
Molecular Mass: 162.14214
Monoisotopic Mass: 162.03169405
SMILES and InChIs

SMILES:
c1(c2occc2ccc1)C(=O)O
Canonical SMILES:
OC(=O)c1cccc2c1occ2
InChI:
InChI=1S/C9H6O3/c10-9(11)7-3-1-2-6-4-5-12-8(6)7/h1-5H,(H,10,11)
InChIKey:
QMHILIQFOBNARN-UHFFFAOYSA-N

Cite this record

CBID:101548 http://www.chembase.cn/molecule-101548.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-benzofuran-7-carboxylic acid
IUPAC Traditional name
1-benzofuran-7-carboxylic acid
Synonyms
benzo[b]furan-7-carboxylic acid
CAS Number
90484-22-3
MDL Number
MFCD10000617
PubChem SID
162089166
PubChem CID
13307983

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Maybridge
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Data Source Data ID
PubChem 13307983 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.2091467  H Acceptors
H Donor LogD (pH = 5.5) -0.4787484 
LogD (pH = 7.4) -1.6538687  Log P 1.7899522 
Molar Refractivity 42.1553 cm3 Polarizability 17.033396 Å3
Polar Surface Area 50.44 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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