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1199-07-1 molecular structure
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3-methyl-1-benzofuran-2-carbaldehyde

ChemBase ID: 17104
Molecular Formular: C10H8O2
Molecular Mass: 160.16932
Monoisotopic Mass: 160.0524295
SMILES and InChIs

SMILES:
c12c(c(c(o1)C=O)C)cccc2
Canonical SMILES:
O=Cc1oc2c(c1C)cccc2
InChI:
InChI=1S/C10H8O2/c1-7-8-4-2-3-5-9(8)12-10(7)6-11/h2-6H,1H3
InChIKey:
UBJKHRKGYBTDIA-UHFFFAOYSA-N

Cite this record

CBID:17104 http://www.chembase.cn/molecule-17104.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-methyl-1-benzofuran-2-carbaldehyde
IUPAC Traditional name
3-methyl-1-benzofuran-2-carbaldehyde
Synonyms
3-methyl-1-benzofuran-2-carbaldehyde
3-Methyl-benzofuran-2-carbaldehyde
CAS Number
1199-07-1
MDL Number
MFCD01459584
PubChem SID
160980411
PubChem CID
136938

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 136938 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.278294  LogD (pH = 7.4) 2.278294 
Log P 2.278294  Molar Refractivity 46.4018 cm3
Polarizability 18.383215 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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