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16820-39-6 molecular structure
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3,6-dimethyl-1-benzofuran-2-carbaldehyde

ChemBase ID: 30913
Molecular Formular: C11H10O2
Molecular Mass: 174.1959
Monoisotopic Mass: 174.06807956
SMILES and InChIs

SMILES:
c1(c(c2c(o1)cc(cc2)C)C)C=O
Canonical SMILES:
O=Cc1oc2c(c1C)ccc(c2)C
InChI:
InChI=1S/C11H10O2/c1-7-3-4-9-8(2)11(6-12)13-10(9)5-7/h3-6H,1-2H3
InChIKey:
RCAUZJGALLIUPL-UHFFFAOYSA-N

Cite this record

CBID:30913 http://www.chembase.cn/molecule-30913.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,6-dimethyl-1-benzofuran-2-carbaldehyde
IUPAC Traditional name
3,6-dimethyl-1-benzofuran-2-carbaldehyde
Synonyms
3,6-Dimethyl-benzofuran-2-carbaldehyde
CAS Number
16820-39-6
MDL Number
MFCD06496261
PubChem SID
160994220
PubChem CID
4736733

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 4736733 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.7917154  LogD (pH = 7.4) 2.7917154 
Log P 2.7917154  Molar Refractivity 51.443 cm3
Polarizability 20.147451 Å3 Polar Surface Area 30.21 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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