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454-90-0 molecular structure
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1-methoxy-3-(trifluoromethyl)benzene

ChemBase ID: 9285
Molecular Formular: C8H7F3O
Molecular Mass: 176.1357896
Monoisotopic Mass: 176.0448995
SMILES and InChIs

SMILES:
c1cc(cc(c1)OC)C(F)(F)F
Canonical SMILES:
COc1cccc(c1)C(F)(F)F
InChI:
InChI=1S/C8H7F3O/c1-12-7-4-2-3-6(5-7)8(9,10)11/h2-5H,1H3
InChIKey:
XHONYVFDZSPELQ-UHFFFAOYSA-N

Cite this record

CBID:9285 http://www.chembase.cn/molecule-9285.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-methoxy-3-(trifluoromethyl)benzene
IUPAC Traditional name
1-methoxy-3-(trifluoromethyl)benzene
Synonyms
3-(Trifluoromethyl)anisole
3-(Trifluoromethyl)anisole
1-Methoxy-3-(trifluoromethyl)benzene
Methyl 3-(trifluoromethyl)phenyl ether
3-Methoxybenzotrifluoride 98%
3-Trifluoromethylanisole
3-Methoxybenzotrifluoride
3-Methoxybenzotrifluoride
3-(Trifluoromethyl)anisole
1-Methoxy-3-(trifluoromethyl)benzene
3-(三氟甲基)苯甲醚
CAS Number
454-90-0
EC Number
207-229-7
MDL Number
MFCD00000385
Beilstein Number
3048340
PubChem SID
160972592
PubChem CID
96691

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.693423  LogD (pH = 7.4) 2.693423 
Log P 2.693423  Molar Refractivity 38.4949 cm3
Polarizability 14.044366 Å3 Polar Surface Area 9.23 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
159-160°C expand Show data source
160°C expand Show data source
Flash Point
48°C expand Show data source
48°C(118°F) expand Show data source
Density
1.215 expand Show data source
1.217 expand Show data source
Refractive Index
1.4434 expand Show data source
1.4435 expand Show data source
Storage Warning
FLAMMABLE expand Show data source
Flammable/Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
UN Number
UN1993 expand Show data source
MSDS Link
Download expand Show data source
Hazard Class
3 expand Show data source
Packing Group
III expand Show data source
Risk Statements
10-36/37/38 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
GHS02 expand Show data source
GHS07 expand Show data source
GHS Hazard statements
H226-H315-H319-H335 expand Show data source
GHS Precautionary statements
P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A expand Show data source
Purity
98% expand Show data source
99% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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