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219763-06-1 molecular structure
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2-methyl-1-benzofuran-5-carboxylic acid

ChemBase ID: 16977
Molecular Formular: C10H8O3
Molecular Mass: 176.16872
Monoisotopic Mass: 176.04734412
SMILES and InChIs

SMILES:
c12cc(oc1ccc(C(=O)O)c2)C
Canonical SMILES:
Cc1oc2c(c1)cc(cc2)C(=O)O
InChI:
InChI=1S/C10H8O3/c1-6-4-8-5-7(10(11)12)2-3-9(8)13-6/h2-5H,1H3,(H,11,12)
InChIKey:
JTNYNAOEJXGMCQ-UHFFFAOYSA-N

Cite this record

CBID:16977 http://www.chembase.cn/molecule-16977.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methyl-1-benzofuran-5-carboxylic acid
IUPAC Traditional name
2-methyl-1-benzofuran-5-carboxylic acid
Synonyms
2-methyl-1-benzofuran-5-carboxylic acid
2-Methyl-benzofuran-5-carboxylic acid
CAS Number
219763-06-1
MDL Number
MFCD06589810
PubChem SID
160980284
PubChem CID
1092118

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1092118 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9562259  H Acceptors
H Donor LogD (pH = 5.5) 0.1217438 
LogD (pH = 7.4) -1.3433342  Log P 1.9895134 
Molar Refractivity 47.305 cm3 Polarizability 18.790638 Å3
Polar Surface Area 50.44 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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