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86984-32-9 molecular structure
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6-chloro-5-nitroquinoline

ChemBase ID: 67592
Molecular Formular: C9H5ClN2O2
Molecular Mass: 208.6012
Monoisotopic Mass: 208.00395509
SMILES and InChIs

SMILES:
n1cccc2c(c(ccc12)Cl)[N+](=O)[O-]
Canonical SMILES:
[O-][N+](=O)c1c(Cl)ccc2c1cccn2
InChI:
InChI=1S/C9H5ClN2O2/c10-7-3-4-8-6(2-1-5-11-8)9(7)12(13)14/h1-5H
InChIKey:
GIMHFTJFCRTQRS-UHFFFAOYSA-N

Cite this record

CBID:67592 http://www.chembase.cn/molecule-67592.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-chloro-5-nitroquinoline
IUPAC Traditional name
6-chloro-5-nitroquinoline
Synonyms
6-Chloro-5-nitroquinoline
CAS Number
86984-32-9
MDL Number
MFCD00093616
PubChem SID
162033327
PubChem CID
4070800

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.674918  LogD (pH = 7.4) 2.6749291 
Log P 2.6749294  Molar Refractivity 51.1046 cm3
Polarizability 20.715591 Å3 Polar Surface Area 56.03 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
119 - 121°C expand Show data source
Hydrophobicity(logP)
2.442 expand Show data source
Storage Warning
Harmful/Air Sensitive/Store under Argon expand Show data source
IRRITANT 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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