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133863-87-3 molecular structure
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2-methoxy-6-(trifluoromethyl)aniline

ChemBase ID: 70404
Molecular Formular: C8H8F3NO
Molecular Mass: 191.1504296
Monoisotopic Mass: 191.05579854
SMILES and InChIs

SMILES:
Nc1c(cccc1C(F)(F)F)OC
Canonical SMILES:
COc1cccc(c1N)C(F)(F)F
InChI:
InChI=1S/C8H8F3NO/c1-13-6-4-2-3-5(7(6)12)8(9,10)11/h2-4H,12H2,1H3
InChIKey:
GSJOHUUGUAFHKG-UHFFFAOYSA-N

Cite this record

CBID:70404 http://www.chembase.cn/molecule-70404.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methoxy-6-(trifluoromethyl)aniline
IUPAC Traditional name
2-methoxy-6-(trifluoromethyl)aniline
Synonyms
2-Methoxy-6-(trifluoromethyl)aniline
2-Methoxy-6-(trifluoromethyl)aniline, JRD
2-甲氧基-6-(三氟甲基)苯胺, JRD
CAS Number
133863-87-3
MDL Number
MFCD09832384
PubChem SID
162036123
PubChem CID
11063234

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.461447  H Acceptors
H Donor LogD (pH = 5.5) 1.8641815 
LogD (pH = 7.4) 1.8644931  Log P 1.8644971 
Molar Refractivity 43.1953 cm3 Polarizability 15.225781 Å3
Polar Surface Area 35.25 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
X expand Show data source
UN Number
UN2810 expand Show data source
MSDS Link
Download expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
III expand Show data source
Risk Statements
20/21/22-33-36/38 expand Show data source
Safety Statements
26-28-36/37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS08 expand Show data source
GHS Hazard statements
H311-H302-H332-H315-H319-H373 expand Show data source
GHS Precautionary statements
P280H-P305+P351+P338-P302+P352-P309-P310 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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