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65384-02-3 molecular structure
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2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid

ChemBase ID: 12826
Molecular Formular: C10H12O3
Molecular Mass: 180.20048
Monoisotopic Mass: 180.07864424
SMILES and InChIs

SMILES:
C1CCc2c(C1)c(c(o2)C)C(=O)O
Canonical SMILES:
OC(=O)c1c(C)oc2c1CCCC2
InChI:
InChI=1S/C10H12O3/c1-6-9(10(11)12)7-4-2-3-5-8(7)13-6/h2-5H2,1H3,(H,11,12)
InChIKey:
BBXHUEFHBLFIMD-UHFFFAOYSA-N

Cite this record

CBID:12826 http://www.chembase.cn/molecule-12826.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid
IUPAC Traditional name
2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid
Synonyms
2-Methyl-4,5,6,7-tetrahydro-benzofuran-3-carboxylic acid
CAS Number
65384-02-3
MDL Number
MFCD02152933
PubChem SID
160976133
PubChem CID
788755

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 788755 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.1173515  H Acceptors
H Donor LogD (pH = 5.5) 0.7897897 
LogD (pH = 7.4) -0.90096796  Log P 2.1869833 
Molar Refractivity 48.491 cm3 Polarizability 17.821192 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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