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347-42-2 molecular structure
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2-(trifluoromethyl)quinoline

ChemBase ID: 51058
Molecular Formular: C10H6F3N
Molecular Mass: 197.1565496
Monoisotopic Mass: 197.04523386
SMILES and InChIs

SMILES:
n1c(ccc2ccccc12)C(F)(F)F
Canonical SMILES:
FC(c1ccc2c(n1)cccc2)(F)F
InChI:
InChI=1S/C10H6F3N/c11-10(12,13)9-6-5-7-3-1-2-4-8(7)14-9/h1-6H
InChIKey:
YZSRICFIQLVSMQ-UHFFFAOYSA-N

Cite this record

CBID:51058 http://www.chembase.cn/molecule-51058.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(trifluoromethyl)quinoline
IUPAC Traditional name
2-(trifluoromethyl)quinoline
Synonyms
2-(Trifluoromethyl)quinoline
2-(Trifluoromethyl)quinoline
CAS Number
347-42-2
MDL Number
MFCD01862002
PubChem SID
162055821
PubChem CID
2777805

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.3945894  LogD (pH = 7.4) 3.3945992 
Log P 3.3945992  Molar Refractivity 45.581 cm3
Polarizability 17.921757 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
58-62 °C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
25-36/37/38 expand Show data source
Safety Statements
26-45 expand Show data source
TSCA Listed
false expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P301 + P310-P305 + P351 + P338 expand Show data source
Purity
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C10H6F3N expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 730467 external link
Packaging
250 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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