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351984-86-6 molecular structure
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2-[(3-methylphenyl)methoxy]benzaldehyde

ChemBase ID: 25950
Molecular Formular: C15H14O2
Molecular Mass: 226.27046
Monoisotopic Mass: 226.09937969
SMILES and InChIs

SMILES:
c1(c(OCc2cc(ccc2)C)cccc1)C=O
Canonical SMILES:
O=Cc1ccccc1OCc1cccc(c1)C
InChI:
InChI=1S/C15H14O2/c1-12-5-4-6-13(9-12)11-17-15-8-3-2-7-14(15)10-16/h2-10H,11H2,1H3
InChIKey:
QASXPGKWGYAJHN-UHFFFAOYSA-N

Cite this record

CBID:25950 http://www.chembase.cn/molecule-25950.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(3-methylphenyl)methoxy]benzaldehyde
IUPAC Traditional name
2-[(3-methylphenyl)methoxy]benzaldehyde
Synonyms
2-[(3-Methylbenzyl)oxy]benzaldehyde
CAS Number
351984-86-6
MDL Number
MFCD00564770
PubChem SID
160989257
PubChem CID
3534828

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3534828 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.7659714  LogD (pH = 7.4) 3.7659714 
Log P 3.7659714  Molar Refractivity 68.759 cm3
Polarizability 26.110004 Å3 Polar Surface Area 26.3 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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