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16820-37-4 molecular structure
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3,6-dimethyl-1-benzofuran-2-carboxylic acid

ChemBase ID: 19041
Molecular Formular: C11H10O3
Molecular Mass: 190.1953
Monoisotopic Mass: 190.06299418
SMILES and InChIs

SMILES:
c1(oc2c(c1C)ccc(c2)C)C(=O)O
Canonical SMILES:
Cc1ccc2c(c1)oc(c2C)C(=O)O
InChI:
InChI=1S/C11H10O3/c1-6-3-4-8-7(2)10(11(12)13)14-9(8)5-6/h3-5H,1-2H3,(H,12,13)
InChIKey:
IXBLVHFNRPEBDO-UHFFFAOYSA-N

Cite this record

CBID:19041 http://www.chembase.cn/molecule-19041.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,6-dimethyl-1-benzofuran-2-carboxylic acid
IUPAC Traditional name
3,6-dimethyl-1-benzofuran-2-carboxylic acid
Synonyms
3,6-Dimethyl-1-benzofuran-2-carboxylic acid
3,6-dimethyl-1-benzofuran-2-carboxylic acid
3,6-Dimethyl-benzofuran-2-carboxylic acid
CAS Number
16820-37-4
MDL Number
MFCD04441560
PubChem SID
160982348
PubChem CID
4157537

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4157537 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.9409654  H Acceptors
H Donor LogD (pH = 5.5) 0.22072935 
LogD (pH = 7.4) -0.7443976  Log P 2.7367961 
Molar Refractivity 52.1152 cm3 Polarizability 20.564398 Å3
Polar Surface Area 50.44 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
Download expand Show data source
Download expand Show data source
TSCA Listed
false expand Show data source
Empirical Formula (Hill Notation)
C11H10O3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - CBR00569 external link
Other Notes
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Legal Information
Product of ChemBridge Corp.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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