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MFCD03424631 molecular structure
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2-(3-methylphenyl)benzaldehyde

ChemBase ID: 91698
Molecular Formular: C14H12O
Molecular Mass: 196.24448
Monoisotopic Mass: 196.088815
SMILES and InChIs

SMILES:
O=Cc1ccccc1c1cc(ccc1)C
Canonical SMILES:
O=Cc1ccccc1c1cccc(c1)C
InChI:
InChI=1S/C14H12O/c1-11-5-4-7-12(9-11)14-8-3-2-6-13(14)10-15/h2-10H,1H3
InChIKey:
OTYFSYHNGKILGT-UHFFFAOYSA-N

Cite this record

CBID:91698 http://www.chembase.cn/molecule-91698.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(3-methylphenyl)benzaldehyde
IUPAC Traditional name
2-(3-methylphenyl)benzaldehyde
Synonyms
3'-Methyl [1,1'-biphenyl]-2-carboxaldehyde
MDL Number
MFCD03424631
PubChem SID
162078397
PubChem CID
1392754

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 1392754 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 25.06607 Å3 Polar Surface Area 17.07 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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INTERNET

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