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4316-57-8 molecular structure
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4-nitro-N,N-diphenylaniline

ChemBase ID: 175165
Molecular Formular: C18H14N2O2
Molecular Mass: 290.31596
Monoisotopic Mass: 290.1055277
SMILES and InChIs

SMILES:
N(c1ccc(cc1)[N+](=O)[O-])(c1ccccc1)c1ccccc1
Canonical SMILES:
[O-][N+](=O)c1ccc(cc1)N(c1ccccc1)c1ccccc1
InChI:
InChI=1S/C18H14N2O2/c21-20(22)18-13-11-17(12-14-18)19(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-14H
InChIKey:
UQOKZDUUBVGFAK-UHFFFAOYSA-N

Cite this record

CBID:175165 http://www.chembase.cn/molecule-175165.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-nitro-N,N-diphenylaniline
IUPAC Traditional name
4-nitro-N,N-diphenylaniline
Synonyms
N-(4-Nitrophenyl)-N,N-diphenylamine
(p-Nitrophenyl)diphenylamine
N,N-Diphenyl-4-nitroaniline
4-Nitro-triphenylamine
NSC 507491
4-Nitrophenyl Diphenylamine
CAS Number
4316-57-8
PubChem SID
164231075
PubChem CID
350141

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 350141 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.2347903  LogD (pH = 7.4) 5.2347903 
Log P 5.2347903  Molar Refractivity 85.539 cm3
Polarizability 32.504074 Å3 Polar Surface Area 46.38 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Acetone expand Show data source
Chloroform expand Show data source
Dichloromethane expand Show data source
Ether expand Show data source
Ethyl Acetate expand Show data source
Apperance
Bright Yellow Solid expand Show data source
Melting Point
141-143°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Purity
98% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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