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613-30-9 molecular structure
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2-methyl-6-nitroquinoline

ChemBase ID: 88887
Molecular Formular: C10H8N2O2
Molecular Mass: 188.18272
Monoisotopic Mass: 188.05857751
SMILES and InChIs

SMILES:
n1c(ccc2c1ccc(c2)[N+](=O)[O-])C
Canonical SMILES:
Cc1ccc2c(n1)ccc(c2)[N+](=O)[O-]
InChI:
InChI=1S/C10H8N2O2/c1-7-2-3-8-6-9(12(13)14)4-5-10(8)11-7/h2-6H,1H3
InChIKey:
DXDPHHQJZWWAEH-UHFFFAOYSA-N

Cite this record

CBID:88887 http://www.chembase.cn/molecule-88887.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methyl-6-nitroquinoline
IUPAC Traditional name
2-methyl-6-nitroquinoline
Synonyms
6-Nitroquinaldine
2-Methyl-6-nitroquinoline 97%
2-methyl-6-nitroquinoline
2-Methyl-6-nitroquinoline
2-甲基-6-硝基喹啉
CAS Number
613-30-9
EC Number
000-000-0
MDL Number
MFCD00051736
Beilstein Number
7915
PubChem SID
162075785
PubChem CID
69172

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 69172 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.1819034  LogD (pH = 7.4) 2.2019925 
Log P 2.2022548  Molar Refractivity 50.8913 cm3
Polarizability 20.5607 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
162-166°C expand Show data source
162-166°C expand Show data source
Storage Warning
Irritant/Air Sensitive/Store under Argon expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
97% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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