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199296-61-2 molecular structure
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[2-fluoro-5-(trifluoromethyl)phenyl]methanamine

ChemBase ID: 7564
Molecular Formular: C8H7F4N
Molecular Mass: 193.1414928
Monoisotopic Mass: 193.05146211
SMILES and InChIs

SMILES:
c1(ccc(c(c1)CN)F)C(F)(F)F
Canonical SMILES:
NCc1cc(ccc1F)C(F)(F)F
InChI:
InChI=1S/C8H7F4N/c9-7-2-1-6(8(10,11)12)3-5(7)4-13/h1-3H,4,13H2
InChIKey:
WIQWADYBGSRGCF-UHFFFAOYSA-N

Cite this record

CBID:7564 http://www.chembase.cn/molecule-7564.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[2-fluoro-5-(trifluoromethyl)phenyl]methanamine
IUPAC Traditional name
[2-fluoro-5-(trifluoromethyl)phenyl]methanamine
Synonyms
2-Fluoro-5-(trifluoromethyl)benzylamine
2-Fluoro-5-(trifluoromethyl)benzylamine 97%
2-Fluoro-5-(trifluoromethyl)benzylamine
2-氟-5-(三氟甲基)苯甲基胺
CAS Number
199296-61-2
MDL Number
MFCD00061162
PubChem SID
160970871
PubChem CID
533839

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.7587998  LogD (pH = 7.4) 0.61762965 
Log P 2.1195648  Molar Refractivity 40.7215 cm3
Polarizability 14.669724 Å3 Polar Surface Area 26.02 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Refractive Index
1.451 expand Show data source
1.4510 expand Show data source
Storage Warning
Air Sensitive expand Show data source
Corrosive/Store under nitrogen expand Show data source
IRRITANT expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
UN2735 expand Show data source
MSDS Link
Download expand Show data source
Hazard Class
8 expand Show data source
Packing Group
III expand Show data source
Risk Statements
34 expand Show data source
Safety Statements
20-23-26-36/37/39-45 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS Hazard statements
H314-H318 expand Show data source
GHS Precautionary statements
P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-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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