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886497-81-0 molecular structure
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2-fluoro-5-(trifluoromethoxy)benzaldehyde

ChemBase ID: 93889
Molecular Formular: C8H4F4O2
Molecular Mass: 208.1097728
Monoisotopic Mass: 208.01474225
SMILES and InChIs

SMILES:
O=Cc1cc(ccc1F)OC(F)(F)F
Canonical SMILES:
O=Cc1cc(ccc1F)OC(F)(F)F
InChI:
InChI=1S/C8H4F4O2/c9-7-2-1-6(3-5(7)4-13)14-8(10,11)12/h1-4H
InChIKey:
FMDGCHMPSCBYFX-UHFFFAOYSA-N

Cite this record

CBID:93889 http://www.chembase.cn/molecule-93889.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-fluoro-5-(trifluoromethoxy)benzaldehyde
IUPAC Traditional name
2-fluoro-5-(trifluoromethoxy)benzaldehyde
Synonyms
2-Fluoro-5-(trifluoromethoxy)benzaldehyde
2-Formyl-4-(trifluoromethoxy)fluorobenzene
2-Fluoro-5-(trifluoromethoxy)benzaldehyde 98%
2-Fluoro-5-(trifluoroMethoxy)benzaldehyde
2-氟-5-(三氟甲氧基)苯甲醛
CAS Number
886497-81-0
EC Number
None
MDL Number
MFCD04115886
PubChem SID
162080544
PubChem CID
2783324

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2783324 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.2595618  LogD (pH = 7.4) 3.2595618 
Log P 3.2595618  Molar Refractivity 35.9287 cm3
Polarizability 14.200269 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
Irritant/Air Sensitive/Store under inert gas 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
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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