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651-83-2 molecular structure
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2,3,5,6-tetrafluoro-4-(trifluoromethyl)aniline

ChemBase ID: 8067
Molecular Formular: C7H2F7N
Molecular Mass: 233.0863024
Monoisotopic Mass: 233.00754661
SMILES and InChIs

SMILES:
c1(c(c(c(c(c1F)F)N)F)F)C(F)(F)F
Canonical SMILES:
Fc1c(N)c(F)c(c(c1F)C(F)(F)F)F
InChI:
InChI=1S/C7H2F7N/c8-2-1(7(12,13)14)3(9)5(11)6(15)4(2)10/h15H2
InChIKey:
FJOACTZFMHZHSC-UHFFFAOYSA-N

Cite this record

CBID:8067 http://www.chembase.cn/molecule-8067.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,3,5,6-tetrafluoro-4-(trifluoromethyl)aniline
IUPAC Traditional name
2,3,5,6-tetrafluoro-4-(trifluoromethyl)aniline
Synonyms
4-Amino-2,3,5,6-tetrafluorobenzotrifluoride
2,3,5,6-Tetrafluoro-4-(trifluoromethyl)aniline
2,3,5,6-Tetrafluoro-4-aminobenzotrifluoride
2,3,5,6,α,α,α-Heptafluoro-p-toluidine
2,3,5,6-Tetrafluoro-4-(trifluoromethyl)aniline
alpha,alpha,alpha,2,3,5,6-Heptafluoro-p-toluidine
2,3,5,6-四氟-4-三氟甲基苯胺
4-氨基-2,3,5,6-四氟三氟甲苯
CAS Number
651-83-2
MDL Number
MFCD00091518
Beilstein Number
2657893
PubChem SID
160971374
PubChem CID
616257

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.7139225  H Acceptors
H Donor LogD (pH = 5.5) 2.592976 
LogD (pH = 7.4) 2.5929742  Log P 2.592976 
Molar Refractivity 37.5977 cm3 Polarizability 12.631126 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)
Boiling Point
185-186°C expand Show data source
185-187°C expand Show data source
186 °C(lit.) expand Show data source
186°C expand Show data source
Flash Point
188.6 °F expand Show data source
87 °C expand Show data source
Density
1.68 expand Show data source
1.680 expand Show data source
1.687 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.4300 expand Show data source
n20/D 1.431(lit.) expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
European Hazard Symbols
X expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
UN2810 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
III expand Show data source
Risk Statements
20/21/22-36/37/38 expand Show data source
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
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
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
H331-H302-H312-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
98% expand Show data source
Linear Formula
CF3C6F4NH2 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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