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MFCD00033883 molecular structure
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(2-nitrophenyl)(phenyl)methanone

ChemBase ID: 92171
Molecular Formular: C13H9NO3
Molecular Mass: 227.21546
Monoisotopic Mass: 227.05824315
SMILES and InChIs

SMILES:
O=C(c1ccccc1[N+](=O)[O-])c1ccccc1
Canonical SMILES:
[O-][N+](=O)c1ccccc1C(=O)c1ccccc1
InChI:
InChI=1S/C13H9NO3/c15-13(10-6-2-1-3-7-10)11-8-4-5-9-12(11)14(16)17/h1-9H
InChIKey:
UJHSIDUUJPTLDY-UHFFFAOYSA-N

Cite this record

CBID:92171 http://www.chembase.cn/molecule-92171.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2-nitrophenyl)(phenyl)methanone
IUPAC Traditional name
(2-nitrophenyl)(phenyl)methanone
Synonyms
(2-Nitrophenyl)(phenyl)methanone
2-Nitrobenzophenone
MDL Number
MFCD00033883
PubChem SID
162078869
PubChem CID
137514

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 137514 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.3725832  LogD (pH = 7.4) 3.3725832 
Log P 3.3725832  Molar Refractivity 63.9582 cm3
Polarizability 23.835167 Å3 Polar Surface Area 62.89 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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