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MFCD00231976 molecular structure
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2-(2-benzoylphenyl)-2-phenylacetonitrile

ChemBase ID: 90543
Molecular Formular: C21H15NO
Molecular Mass: 297.3499
Monoisotopic Mass: 297.11536411
SMILES and InChIs

SMILES:
O=C(c1ccccc1)c1c(cccc1)C(c1ccccc1)C#N
Canonical SMILES:
N#CC(c1ccccc1C(=O)c1ccccc1)c1ccccc1
InChI:
InChI=1S/C21H15NO/c22-15-20(16-9-3-1-4-10-16)18-13-7-8-14-19(18)21(23)17-11-5-2-6-12-17/h1-14,20H
InChIKey:
BBWCPPJXHVYXFX-UHFFFAOYSA-N

Cite this record

CBID:90543 http://www.chembase.cn/molecule-90543.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2-benzoylphenyl)-2-phenylacetonitrile
IUPAC Traditional name
2-(2-benzoylphenyl)-2-phenylacetonitrile
Synonyms
2-(2-Benzoylphenyl)-2-phenylacetonitrile
MDL Number
MFCD00231976
PubChem SID
162077340
PubChem CID
2735470

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR6063 external link Add to cart Please log in.
Data Source Data ID
PubChem 2735470 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.739474  H Acceptors
H Donor LogD (pH = 5.5) 4.805086 
LogD (pH = 7.4) 4.8050666  Log P 4.805086 
Molar Refractivity 91.5899 cm3 Polarizability 35.14808 Å3
Polar Surface Area 40.86 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
102-104°C expand Show data source
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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