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56107-02-9 molecular structure
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(4-chloro-3-nitrophenyl)(phenyl)methanone

ChemBase ID: 295884
Molecular Formular: C13H8ClNO3
Molecular Mass: 261.66052
Monoisotopic Mass: 261.0192708
SMILES and InChIs

SMILES:
c1ccc(cc1)C(=O)c1ccc(c(c1)[N+](=O)[O-])Cl
Canonical SMILES:
O=C(c1ccc(c(c1)[N+](=O)[O-])Cl)c1ccccc1
InChI:
InChI=1S/C13H8ClNO3/c14-11-7-6-10(8-12(11)15(17)18)13(16)9-4-2-1-3-5-9/h1-8H
InChIKey:
YBDBYPQFIMSFJW-UHFFFAOYSA-N

Cite this record

CBID:295884 http://www.chembase.cn/molecule-295884.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4-chloro-3-nitrophenyl)(phenyl)methanone
IUPAC Traditional name
(4-chloro-3-nitrophenyl)(phenyl)methanone
Synonyms
4-Chloro-3-nitrobenzophenone
4-氯-3-硝基二苯甲酮
CAS Number
56107-02-9
EC Number
259-995-7
MDL Number
MFCD00007081
PubChem SID
180681415
PubChem CID
41743

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 41743 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.9766278  LogD (pH = 7.4) 3.9766278 
Log P 3.9766278  Molar Refractivity 67.7588 cm3
Polarizability 25.766047 Å3 Polar Surface Area 60.21 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
104-106°C expand Show data source
Boiling Point
233-235°C/12mm expand Show data source
RTECS
DJ0425000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
99% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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