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332023-12-8 molecular structure
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1-(2-chloro-6-nitrophenyl)piperazine

ChemBase ID: 21982
Molecular Formular: C10H12ClN3O2
Molecular Mass: 241.67418
Monoisotopic Mass: 241.06180432
SMILES and InChIs

SMILES:
c1ccc(c(c1[N+](=O)[O-])N1CCNCC1)Cl
Canonical SMILES:
Clc1cccc(c1N1CCNCC1)[N+](=O)[O-]
InChI:
InChI=1S/C10H12ClN3O2/c11-8-2-1-3-9(14(15)16)10(8)13-6-4-12-5-7-13/h1-3,12H,4-7H2
InChIKey:
GKOXZZHKOZLHRQ-UHFFFAOYSA-N

Cite this record

CBID:21982 http://www.chembase.cn/molecule-21982.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2-chloro-6-nitrophenyl)piperazine
IUPAC Traditional name
1-(2-chloro-6-nitrophenyl)piperazine
Synonyms
3-Chloro-2-(piperazin-1-yl)nitrobenzene
1-(2-Chloro-6-nitrophenyl)piperazine
CAS Number
332023-12-8
MDL Number
MFCD01173865
PubChem SID
160985289
PubChem CID
2771408

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2771408 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.83373  LogD (pH = 7.4) 0.76700044 
Log P 2.0893903  Molar Refractivity 62.3673 cm3
Polarizability 23.427925 Å3 Polar Surface Area 58.41 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
95-97°C expand Show data source
Storage Warning
IRRITANT expand Show data source
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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