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MFCD04039104 molecular structure
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1-[4-(2-methoxyphenyl)phenyl]ethan-1-one

ChemBase ID: 91672
Molecular Formular: C15H14O2
Molecular Mass: 226.27046
Monoisotopic Mass: 226.09937969
SMILES and InChIs

SMILES:
O=C(c1ccc(cc1)c1ccccc1OC)C
Canonical SMILES:
COc1ccccc1c1ccc(cc1)C(=O)C
InChI:
InChI=1S/C15H14O2/c1-11(16)12-7-9-13(10-8-12)14-5-3-4-6-15(14)17-2/h3-10H,1-2H3
InChIKey:
CYZUSSZNOUCUAC-UHFFFAOYSA-N

Cite this record

CBID:91672 http://www.chembase.cn/molecule-91672.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[4-(2-methoxyphenyl)phenyl]ethan-1-one
IUPAC Traditional name
1-[4-(2-methoxyphenyl)phenyl]ethanone
Synonyms
1-(2'-Methoxy[1,1'-biphenyl]-4-yl)ethanone
1-[4-(2-methoxyphenyl)phenyl]ethan-1-one
MDL Number
MFCD04039104
PubChem SID
162078371
PubChem CID
4689160

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4689160 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.041065  H Acceptors
H Donor LogD (pH = 5.5) 3.0204475 
LogD (pH = 7.4) 3.0204475  Log P 3.0204475 
Molar Refractivity 68.0602 cm3 Polarizability 27.598373 Å3
Polar Surface Area 26.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
107 - 109°C expand Show data source
Hydrophobicity(logP)
2.888 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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