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400745-03-1 molecular structure
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3-(5-methylfuran-2-yl)benzaldehyde

ChemBase ID: 91728
Molecular Formular: C12H10O2
Molecular Mass: 186.2066
Monoisotopic Mass: 186.06807956
SMILES and InChIs

SMILES:
o1c(ccc1C)c1cc(ccc1)C=O
Canonical SMILES:
O=Cc1cccc(c1)c1ccc(o1)C
InChI:
InChI=1S/C12H10O2/c1-9-5-6-12(14-9)11-4-2-3-10(7-11)8-13/h2-8H,1H3
InChIKey:
GYXOZCFCYNADKN-UHFFFAOYSA-N

Cite this record

CBID:91728 http://www.chembase.cn/molecule-91728.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(5-methylfuran-2-yl)benzaldehyde
IUPAC Traditional name
3-(5-methylfuran-2-yl)benzaldehyde
Synonyms
3-(5-Methyl-2-Furyl)benzaldehyde
CAS Number
400745-03-1
MDL Number
MFCD03030047
PubChem SID
162078427
PubChem CID
2772296

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2772296 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.5927815  LogD (pH = 7.4) 2.5927815 
Log P 2.5927815  Molar Refractivity 55.3188 cm3
Polarizability 21.826832 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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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