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4687-25-6 molecular structure
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1-benzofuran-3-carbaldehyde

ChemBase ID: 72050
Molecular Formular: C9H6O2
Molecular Mass: 146.14274
Monoisotopic Mass: 146.03677943
SMILES and InChIs

SMILES:
c1(coc2c1cccc2)C=O
Canonical SMILES:
O=Cc1coc2c1cccc2
InChI:
InChI=1S/C9H6O2/c10-5-7-6-11-9-4-2-1-3-8(7)9/h1-6H
InChIKey:
XUMWJQJGCFTJOE-UHFFFAOYSA-N

Cite this record

CBID:72050 http://www.chembase.cn/molecule-72050.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-benzofuran-3-carbaldehyde
IUPAC Traditional name
1-benzofuran-3-carbaldehyde
Synonyms
1-Benzofuran-3-carbaldehyde
CAS Number
4687-25-6
MDL Number
MFCD03412541
PubChem SID
162104033
PubChem CID
12394139

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 12394139 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.8448715  LogD (pH = 7.4) 1.8448715 
Log P 1.8448715  Molar Refractivity 41.4831 cm3
Polarizability 16.61526 Å3 Polar Surface Area 30.21 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
2.055 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download 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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