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151868-17-6 molecular structure
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2-fluoro-1-methoxy-3-(trifluoromethyl)benzene

ChemBase ID: 7330
Molecular Formular: C8H6F4O
Molecular Mass: 194.1262528
Monoisotopic Mass: 194.03547769
SMILES and InChIs

SMILES:
c1cc(c(c(c1)OC)F)C(F)(F)F
Canonical SMILES:
COc1cccc(c1F)C(F)(F)F
InChI:
InChI=1S/C8H6F4O/c1-13-6-4-2-3-5(7(6)9)8(10,11)12/h2-4H,1H3
InChIKey:
YZZDEYSCSPZMIG-UHFFFAOYSA-N

Cite this record

CBID:7330 http://www.chembase.cn/molecule-7330.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-fluoro-1-methoxy-3-(trifluoromethyl)benzene
IUPAC Traditional name
2-fluoro-1-methoxy-3-(trifluoromethyl)benzene
Synonyms
2-Fluoro-3-methoxybenzotrifluoride
2-Fluoro-3-(trifluoromethyl)anisole
2-Fluoro-3-(trifluoromethyl)anisole
2-氟-3-(三氟甲基)苯甲醚
CAS Number
151868-17-6
MDL Number
MFCD01631563
PubChem SID
160970637
PubChem CID
2774768

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2774768 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.836125  LogD (pH = 7.4) 2.836125 
Log P 2.836125  Molar Refractivity 38.7113 cm3
Polarizability 13.958158 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)
Flash Point
71°C(160°F) expand Show data source
Refractive Index
1.4370 expand Show data source
Storage Warning
FLAMMABLE expand Show data source
Flammable 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-H227 expand Show data source
GHS Precautionary statements
P210-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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