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230747-85-5 molecular structure
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4-(4-acetylphenyl)benzaldehyde

ChemBase ID: 91542
Molecular Formular: C15H12O2
Molecular Mass: 224.25458
Monoisotopic Mass: 224.08372962
SMILES and InChIs

SMILES:
O=Cc1ccc(cc1)c1ccc(cc1)C(=O)C
Canonical SMILES:
O=Cc1ccc(cc1)c1ccc(cc1)C(=O)C
InChI:
InChI=1S/C15H12O2/c1-11(17)13-6-8-15(9-7-13)14-4-2-12(10-16)3-5-14/h2-10H,1H3
InChIKey:
WSFMNWXMJBFYQT-UHFFFAOYSA-N

Cite this record

CBID:91542 http://www.chembase.cn/molecule-91542.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(4-acetylphenyl)benzaldehyde
IUPAC Traditional name
4-(4-acetylphenyl)benzaldehyde
Synonyms
4'-Acetyl-[1,1'-biphenyl]-4-carboxaldehyde
CAS Number
230747-85-5
MDL Number
MFCD04039044
PubChem SID
162078241
PubChem CID
5094891

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 5094891 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.078316  H Acceptors
H Donor LogD (pH = 5.5) 2.890621 
LogD (pH = 7.4) 2.890621  Log P 2.890621 
Molar Refractivity 68.181 cm3 Polarizability 26.962538 Å3
Polar Surface Area 34.14 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

INTERNET

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