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MFCD03424623 molecular structure
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3-(2-methylphenyl)benzaldehyde

ChemBase ID: 91697
Molecular Formular: C14H12O
Molecular Mass: 196.24448
Monoisotopic Mass: 196.088815
SMILES and InChIs

SMILES:
O=Cc1cc(ccc1)c1c(cccc1)C
Canonical SMILES:
O=Cc1cccc(c1)c1ccccc1C
InChI:
InChI=1S/C14H12O/c1-11-5-2-3-8-14(11)13-7-4-6-12(9-13)10-15/h2-10H,1H3
InChIKey:
WVNBJBQNNBVFGV-UHFFFAOYSA-N

Cite this record

CBID:91697 http://www.chembase.cn/molecule-91697.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(2-methylphenyl)benzaldehyde
IUPAC Traditional name
3-(2-methylphenyl)benzaldehyde
Synonyms
2'-Methyl [1,1'-biphenyl]-3-carboxaldehyde
3-(2-methylphenyl)benzaldehyde
MDL Number
MFCD03424623
PubChem SID
162078396
PubChem CID
1392319

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1392319 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.846395  LogD (pH = 7.4) 3.846395 
Log P 3.846395  Molar Refractivity 62.8194 cm3
Polarizability 25.061806 Å3 Polar Surface Area 17.07 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
3.582 expand Show data source
Storage Warning
Irritant expand Show data source
Purity
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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