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4021-50-5 molecular structure
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4-[(trifluoromethyl)sulfanyl]benzaldehyde

ChemBase ID: 9327
Molecular Formular: C8H5F3OS
Molecular Mass: 206.1849096
Monoisotopic Mass: 206.00132044
SMILES and InChIs

SMILES:
c1c(ccc(c1)C=O)SC(F)(F)F
Canonical SMILES:
O=Cc1ccc(cc1)SC(F)(F)F
InChI:
InChI=1S/C8H5F3OS/c9-8(10,11)13-7-3-1-6(5-12)2-4-7/h1-5H
InChIKey:
OPAXHVNZGUGCKW-UHFFFAOYSA-N

Cite this record

CBID:9327 http://www.chembase.cn/molecule-9327.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[(trifluoromethyl)sulfanyl]benzaldehyde
IUPAC Traditional name
4-[(trifluoromethyl)sulfanyl]benzaldehyde
Synonyms
4-(Trifluoromethylthio)benzaldehyde
4-(Trifluoromethylthio)benzaldehyde
4-(Ttrifluoromethylthio)benzaldehyde
4-((Trifluoromethyl)thio)benzaldehyde
4-[(trifluoromethyl)thio]benzaldehyde
对三氟甲硫基苯甲醛
4-(三氟甲硫基)苯甲醛
CAS Number
4021-50-5
EC Number
000-000-0
MDL Number
MFCD00129191
Beilstein Number
2328411
PubChem SID
24877653
160972634
PubChem CID
2777846

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.6544745  LogD (pH = 7.4) 3.6544745 
Log P 3.6544745  Molar Refractivity 45.6275 cm3
Polarizability 16.506315 Å3 Polar Surface Area 17.07 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
29 - 31°C expand Show data source
29-31 °C(lit.) expand Show data source
29-31°C expand Show data source
29-31°C expand Show data source
Boiling Point
219 °C(lit.) expand Show data source
219°C expand Show data source
83-85°C/10mm expand Show data source
Flash Point
100 °C expand Show data source
212 °F expand Show data source
96°C expand Show data source
96°C(204°F) expand Show data source
Density
1.31 expand Show data source
1.310 expand Show data source
Refractive Index
1.511 expand Show data source
1.5110 expand Show data source
n20/D 1.511(lit.) expand Show data source
Hydrophobicity(logP)
3.279 expand Show data source
Storage Warning
Air Sensitive expand Show data source
IRRITANT, AIR SENSITIVE, STENCH expand Show data source
Irritant/Stench expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Harmful Harmful (Xn) 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
22-36/37/38 expand Show data source
36/37/38 expand Show data source
Safety Statements
26 expand Show data source
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H315-H319-H335 expand Show data source
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
90% expand Show data source
90+% expand Show data source
95% expand Show data source
98% expand Show data source
Impurities
~1% 4-(Trifluoromethylthio)benzoic acid expand Show data source
~5% 4-(Trifluoromethylthio)benzonitrile expand Show data source
Linear Formula
F3CSC6H4CHO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 529141 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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