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142738-94-1 molecular structure
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1-methoxy-3-(trifluoromethoxy)benzene

ChemBase ID: 9180
Molecular Formular: C8H7F3O2
Molecular Mass: 192.1351896
Monoisotopic Mass: 192.03981412
SMILES and InChIs

SMILES:
c1cc(cc(c1)OC)OC(F)(F)F
Canonical SMILES:
COc1cccc(c1)OC(F)(F)F
InChI:
InChI=1S/C8H7F3O2/c1-12-6-3-2-4-7(5-6)13-8(9,10)11/h2-5H,1H3
InChIKey:
OKSRAPDSZKICKZ-UHFFFAOYSA-N

Cite this record

CBID:9180 http://www.chembase.cn/molecule-9180.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-methoxy-3-(trifluoromethoxy)benzene
IUPAC Traditional name
1-methoxy-3-(trifluoromethoxy)benzene
Synonyms
3-(Trifluoromethoxy)anisole
1-Methoxy-3-(trifluoromethoxy)benzene
3-(Trifluoromethoxy)anisole
3-(三氟甲氧基)苯甲醚
CAS Number
142738-94-1
MDL Number
MFCD01631504
PubChem SID
160972487
PubChem CID
2777188

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.2466862  LogD (pH = 7.4) 3.2466862 
Log P 3.2466862  Molar Refractivity 35.5915 cm3
Polarizability 14.840483 Å3 Polar Surface Area 18.46 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Flammable expand Show data source
IRRITANT expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
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 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
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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