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454-67-1 molecular structure
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3-fluoro-5-(trifluoromethyl)aniline

ChemBase ID: 6872
Molecular Formular: C7H5F4N
Molecular Mass: 179.1149128
Monoisotopic Mass: 179.03581205
SMILES and InChIs

SMILES:
c1c(cc(cc1C(F)(F)F)N)F
Canonical SMILES:
Nc1cc(F)cc(c1)C(F)(F)F
InChI:
InChI=1S/C7H5F4N/c8-5-1-4(7(9,10)11)2-6(12)3-5/h1-3H,12H2
InChIKey:
WQKQODZOQAFYPR-UHFFFAOYSA-N

Cite this record

CBID:6872 http://www.chembase.cn/molecule-6872.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-fluoro-5-(trifluoromethyl)aniline
IUPAC Traditional name
3-fluoro-5-(trifluoromethyl)aniline
Synonyms
3-Fluoro-5-trifluoromethylaniline
3-Amino-5-fluorobenzotrifluoride
3-Fluoro-5-(trifluoromethyl)aniline
3-Amino-5-fluorobenzotrifluoride
3-Fluoro-5-(trifluoromethyl)aniline
3-Amino-5-fluorobenzotrifluoride 98%
3-氟-5-三氟甲基苯胺
CAS Number
454-67-1
EC Number
None
MDL Number
MFCD00061315
PubChem SID
160970179
PubChem CID
2735913

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.1646664  LogD (pH = 7.4) 2.1648676 
Log P 2.1648703  Molar Refractivity 36.9485 cm3
Polarizability 12.58354 Å3 Polar Surface Area 26.02 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
Toxic/Harmful/Irritant/Light Sensitive/Keep Cold 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
20/21/22-36/38 expand Show data source
Safety Statements
26-36/37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Hazard statements
H311-H302-H332-H315-H319-H227 expand Show data source
GHS Precautionary statements
P280H-P305+P351+P338-P309-P310 expand Show data source
Purity
97% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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