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85-06-3 molecular structure
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3-methylbenzo[f]quinoline

ChemBase ID: 293833
Molecular Formular: C14H11N
Molecular Mass: 193.24384
Monoisotopic Mass: 193.08914936
SMILES and InChIs

SMILES:
Cc1nc2ccc3ccccc3c2cc1
Canonical SMILES:
Cc1ccc2c(n1)ccc1c2cccc1
InChI:
InChI=1S/C14H11N/c1-10-6-8-13-12-5-3-2-4-11(12)7-9-14(13)15-10/h2-9H,1H3
InChIKey:
SUHRSZJZYUCLOD-UHFFFAOYSA-N

Cite this record

CBID:293833 http://www.chembase.cn/molecule-293833.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-methylbenzo[f]quinoline
IUPAC Traditional name
3-methylbenzo[f]quinoline
Synonyms
3-Methylbenzo[f]quinoline
3-Methylbenzo[f]quinoline
3-甲基苯并[f]喹啉
CAS Number
85-06-3
EC Number
201-584-1
MDL Number
MFCD00046906
PubChem SID
180679364
PubChem CID
6797

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 6797 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.1511166  LogD (pH = 7.4) 3.2503183 
Log P 3.2517474  Molar Refractivity 61.021 cm3
Polarizability 26.511992 Å3 Polar Surface Area 12.89 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
73-78°C 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
95+% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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