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10220-22-1 molecular structure
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1-(4-nitrophenyl)pyrrolidine

ChemBase ID: 39613
Molecular Formular: C10H12N2O2
Molecular Mass: 192.21448
Monoisotopic Mass: 192.08987763
SMILES and InChIs

SMILES:
C1CCN(C1)c1ccc(cc1)[N+](=O)[O-]
Canonical SMILES:
[O-][N+](=O)c1ccc(cc1)N1CCCC1
InChI:
InChI=1S/C10H12N2O2/c13-12(14)10-5-3-9(4-6-10)11-7-1-2-8-11/h3-6H,1-2,7-8H2
InChIKey:
IXQSJUBRGIJRCV-UHFFFAOYSA-N

Cite this record

CBID:39613 http://www.chembase.cn/molecule-39613.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-nitrophenyl)pyrrolidine
IUPAC Traditional name
1-(4-nitrophenyl)pyrrolidine
Synonyms
1-(4-Nitrophenyl)pyrrolidine
4-(Pyrrolidin-1-yl)nitrobenzene
CAS Number
10220-22-1
MDL Number
MFCD00020819
PubChem SID
161002920
PubChem CID
352305

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.4270675  LogD (pH = 7.4) 2.4270713 
Log P 2.4270713  Molar Refractivity 54.3481 cm3
Polarizability 19.971886 Å3 Polar Surface Area 46.38 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
163-166°C expand Show data source
167 - 169 °C expand Show data source
167-169°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant/Store under Argon expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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