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16817-24-6 molecular structure
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3,7-dimethyl-1-benzofuran-2-carboxylic acid

ChemBase ID: 17547
Molecular Formular: C11H10O3
Molecular Mass: 190.1953
Monoisotopic Mass: 190.06299418
SMILES and InChIs

SMILES:
c12c(c(c(o1)C(=O)O)C)cccc2C
Canonical SMILES:
OC(=O)c1oc2c(c1C)cccc2C
InChI:
InChI=1S/C11H10O3/c1-6-4-3-5-8-7(2)10(11(12)13)14-9(6)8/h3-5H,1-2H3,(H,12,13)
InChIKey:
KUEJSYJMMRPGTH-UHFFFAOYSA-N

Cite this record

CBID:17547 http://www.chembase.cn/molecule-17547.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,7-dimethyl-1-benzofuran-2-carboxylic acid
IUPAC Traditional name
3,7-dimethyl-1-benzofuran-2-carboxylic acid
Synonyms
3,7-Dimethyl-benzofuran-2-carboxylic acid
3,7-dimethyl-1-benzofuran-2-carboxylic acid
CAS Number
16817-24-6
MDL Number
MFCD07186500
PubChem SID
160980854
PubChem CID
3163284

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3163284 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.959585  H Acceptors
H Donor LogD (pH = 5.5) 0.23753062 
LogD (pH = 7.4) -0.7424009  Log P 2.7367961 
Molar Refractivity 52.1152 cm3 Polarizability 20.56662 Å3
Polar Surface Area 50.44 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Partition Coefficient
1.953 expand Show data source
Hydrophobicity(logP)
3.143 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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