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1211-40-1 molecular structure
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4-(4-nitrophenyl)aniline

ChemBase ID: 56086
Molecular Formular: C12H10N2O2
Molecular Mass: 214.22
Monoisotopic Mass: 214.07422757
SMILES and InChIs

SMILES:
c1(ccc(cc1)c1ccc(cc1)[N+](=O)[O-])N
Canonical SMILES:
Nc1ccc(cc1)c1ccc(cc1)[N+](=O)[O-]
InChI:
InChI=1S/C12H10N2O2/c13-11-5-1-9(2-6-11)10-3-7-12(8-4-10)14(15)16/h1-8H,13H2
InChIKey:
BOFVBIYTBGDQGY-UHFFFAOYSA-N

Cite this record

CBID:56086 http://www.chembase.cn/molecule-56086.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(4-nitrophenyl)aniline
IUPAC Traditional name
4-(4-nitrophenyl)aniline
Synonyms
(4'-Nitrobiphenyl-4-yl)amine
CAS Number
1211-40-1
MDL Number
MFCD00093527
PubChem SID
162060849
PubChem CID
14593

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 14593 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.7242503  LogD (pH = 7.4) 2.731437 
Log P 2.7315295  Molar Refractivity 63.2193 cm3
Polarizability 24.27482 Å3 Polar Surface Area 71.84 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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