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5748-38-9 molecular structure
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1-[4-(4-methylphenyl)phenyl]ethan-1-one

ChemBase ID: 91715
Molecular Formular: C15H14O
Molecular Mass: 210.27106
Monoisotopic Mass: 210.10446507
SMILES and InChIs

SMILES:
O=C(c1ccc(cc1)c1ccc(cc1)C)C
Canonical SMILES:
Cc1ccc(cc1)c1ccc(cc1)C(=O)C
InChI:
InChI=1S/C15H14O/c1-11-3-5-14(6-4-11)15-9-7-13(8-10-15)12(2)16/h3-10H,1-2H3
InChIKey:
GNIQQKORSMFYPE-UHFFFAOYSA-N

Cite this record

CBID:91715 http://www.chembase.cn/molecule-91715.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[4-(4-methylphenyl)phenyl]ethan-1-one
IUPAC Traditional name
1-[4-(4-methylphenyl)phenyl]ethanone
Synonyms
1-(4'-Methyl[1,1'-biphenyl]-4-yl)ethanone
CAS Number
5748-38-9
MDL Number
MFCD00191374
PubChem SID
162078414
PubChem CID
4301905

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR7525 external link Add to cart Please log in.
Data Source Data ID
PubChem 4301905 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.100014  H Acceptors
H Donor LogD (pH = 5.5) 3.69154 
LogD (pH = 7.4) 3.69154  Log P 3.69154 
Molar Refractivity 66.6382 cm3 Polarizability 26.907137 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

INTERNET

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