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1092461-15-8 molecular structure
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5-chloro-2-(trifluoromethoxy)benzaldehyde

ChemBase ID: 289005
Molecular Formular: C8H4ClF3O2
Molecular Mass: 224.5643696
Monoisotopic Mass: 223.98519171
SMILES and InChIs

SMILES:
O=Cc1cc(Cl)ccc1OC(F)(F)F
Canonical SMILES:
O=Cc1cc(Cl)ccc1OC(F)(F)F
InChI:
InChI=1S/C8H4ClF3O2/c9-6-1-2-7(5(3-6)4-13)14-8(10,11)12/h1-4H
InChIKey:
VJRCCSALVWMZAN-UHFFFAOYSA-N

Cite this record

CBID:289005 http://www.chembase.cn/molecule-289005.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-chloro-2-(trifluoromethoxy)benzaldehyde
IUPAC Traditional name
5-chloro-2-(trifluoromethoxy)benzaldehyde
Synonyms
5-Chloro-2-(trifluoromethoxy)benzaldehyde
5-Chloro-2-(trifluoromethoxy)benzaldehyde, JRD
5-氯-2-(三氟甲氧基)苯甲醛, JRD
CAS Number
1092461-15-8
MDL Number
MFCD11519353
PubChem SID
180674536
PubChem CID
46835525

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 46835525 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.7209044  LogD (pH = 7.4) 3.7209044 
Log P 3.7209044  Molar Refractivity 40.5171 cm3
Polarizability 16.264282 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Air Sensitive expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/38 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 expand Show data source
GHS Precautionary statements
P280G-P305+P351+P338 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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