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64415-07-2 molecular structure
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7-(trifluoromethyl)quinoline-4-thiol

ChemBase ID: 59020
Molecular Formular: C10H6F3NS
Molecular Mass: 229.2215496
Monoisotopic Mass: 229.01730486
SMILES and InChIs

SMILES:
c1c(cc2c(c1)c(ccn2)S)C(F)(F)F
Canonical SMILES:
Sc1ccnc2c1ccc(c2)C(F)(F)F
InChI:
InChI=1S/C10H6F3NS/c11-10(12,13)6-1-2-7-8(5-6)14-4-3-9(7)15/h1-5H,(H,14,15)
InChIKey:
DBWDEWRMEKXOFI-UHFFFAOYSA-N

Cite this record

CBID:59020 http://www.chembase.cn/molecule-59020.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-(trifluoromethyl)quinoline-4-thiol
IUPAC Traditional name
7-(trifluoromethyl)quinoline-4-thiol
Synonyms
7-(Trifluoromethyl)quinoline-4-thiol
7-(Trifluoromethyl)quinoline-4-thiol
7-三氟甲基-4-硫醇喹啉
CAS Number
64415-07-2
EC Number
264-875-2
MDL Number
MFCD00006780
PubChem SID
162063783
24851235
PubChem CID
688041

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 688041 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 5.255655  H Acceptors
H Donor LogD (pH = 5.5) 2.686214 
LogD (pH = 7.4) 1.7481976  Log P 3.1019561 
Molar Refractivity 53.9628 cm3 Polarizability 20.964561 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
222-225 °C(lit.) expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) 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
36/37/38 expand Show data source
Safety Statements
26-37/39 expand Show data source
TSCA Listed
false expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
95% expand Show data source
Empirical Formula (Hill Notation)
C10H6F3NS expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 186686 external link
Packaging
1, 10 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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