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123973-25-1 molecular structure
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2-fluoro-3-(trifluoromethyl)aniline

ChemBase ID: 6868
Molecular Formular: C7H5F4N
Molecular Mass: 179.1149128
Monoisotopic Mass: 179.03581205
SMILES and InChIs

SMILES:
c1(cccc(c1F)C(F)(F)F)N
Canonical SMILES:
Nc1cccc(c1F)C(F)(F)F
InChI:
InChI=1S/C7H5F4N/c8-6-4(7(9,10)11)2-1-3-5(6)12/h1-3H,12H2
InChIKey:
YKPDYPPZLUZONK-UHFFFAOYSA-N

Cite this record

CBID:6868 http://www.chembase.cn/molecule-6868.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-fluoro-3-(trifluoromethyl)aniline
IUPAC Traditional name
2-fluoro-3-(trifluoromethyl)aniline
Synonyms
3-Amino-2-fluorobenzotrifluoride
2-Fluoro-3-(trifluoromethyl)aniline
2-Fluoro-3-(trifluoromethyl)aniline
alpha,alpha,alpha,2-Tetrafluoro-m-toluidine
3-Amino-2-fluorobenzotrifluoride 98%
3-Amino-2-fluorobenzotrifluoride
α,α,α,2-Tetrafluoro-m-toluidine
2-Fluoro-3-(trifluoromethyl)aniline
2-氟-3(三氟甲基)苯胺
2-氟-3-氨基三氟甲苯
3-氨基-2-氟三氟甲苯
2-氟-3-三氟甲基苯胺
CAS Number
123973-25-1
MDL Number
MFCD00061241
PubChem SID
24861352
160970175
PubChem CID
145569

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.477026  H Acceptors
H Donor LogD (pH = 5.5) 2.1648312 
LogD (pH = 7.4) 2.1648698  Log P 2.1648703 
Molar Refractivity 36.9485 cm3 Polarizability 12.58419 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
189 °C(lit.) expand Show data source
189°C expand Show data source
189°C expand Show data source
Flash Point
179.6 °F expand Show data source
82 °C expand Show data source
82°C expand Show data source
82°C(179°F) expand Show data source
Density
1.39 g/mL at 25 °C(lit.) expand Show data source
1.390 expand Show data source
Refractive Index
1.4620 expand Show data source
1.4640 expand Show data source
n20/D 1.462(lit.) expand Show data source
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
Harmful Harmful (Xn) 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
20/21/22-36/38 expand Show data source
Safety Statements
26-36/37 expand Show data source
26-36/37/39 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
H302-H312-H315-H319-H332-H335 expand Show data source
H311-H302-H332-H315-H319-H227 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
P280H-P305+P351+P338-P309-P310 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
97% expand Show data source
Linear Formula
FC6H3(CF3)NH2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 345822 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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