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328-74-5 molecular structure
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3,5-bis(trifluoromethyl)aniline

ChemBase ID: 9544
Molecular Formular: C8H5F6N
Molecular Mass: 229.1224192
Monoisotopic Mass: 229.03261849
SMILES and InChIs

SMILES:
FC(F)(F)c1cc(C(F)(F)F)cc(c1)N
Canonical SMILES:
Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F
InChI:
InChI=1S/C8H5F6N/c9-7(10,11)4-1-5(8(12,13)14)3-6(15)2-4/h1-3H,15H2
InChIKey:
CDIDGWDGQGVCIB-UHFFFAOYSA-N

Cite this record

CBID:9544 http://www.chembase.cn/molecule-9544.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,5-bis(trifluoromethyl)aniline
IUPAC Traditional name
3,5-bis(trifluorome)aniline
Synonyms
3',5'-Bis-(Trifluoromethyl)aniline
3,5-Bis(trifluoromethyl)aniline 98%
3,5-Bis(trifluoromethyl)aniline
α,α,α,α′,α′,α′-Hexafluoro-3,5-xylidine
5-Amino-α,α,α,α′,α′,α′-hexafluoro-m-xylene
3,5-Bis(trifluoromethyl)aniline
3,5-Di(trifluoromethyl)aniline
α,α,α,α′,α′,α′-六氟-3,5-二甲基苯胺
5-氨基-α,α,α,α′,α′,α′-六氟间二甲苯
3,5-二(三氟甲基)苯胺
3,5-双(三氟甲基)苯胺
CAS Number
328-74-5
EC Number
206-335-0
MDL Number
MFCD00000394
Beilstein Number
654318
PubChem SID
160972851
24849228
24851584
PubChem CID
9480

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.89971  LogD (pH = 7.4) 2.900013 
Log P 2.9000168  Molar Refractivity 42.7058 cm3
Polarizability 14.362384 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
75-78°C/10mm expand Show data source
85 °C/15 mmHg(lit.) expand Show data source
85°C/15mm expand Show data source
Flash Point
208.4 °F expand Show data source
83°C expand Show data source
83°C(181°F) expand Show data source
98 °C expand Show data source
Density
1.467 g/mL at 25 °C(lit.) expand Show data source
1.473 expand Show data source
Refractive Index
1.434 expand Show data source
1.4340 expand Show data source
n20/D 1.434(lit.) expand Show data source
n20/D 1.435 expand Show data source
Storage Warning
Harmful/Irritant/Light Sensitive/Keep Cold expand Show data source
IRRITANT, TOXIC expand Show data source
RTECS
ZE9800000 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
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
20/21/22-33-36/38 expand Show data source
33-36/37/38 expand Show data source
R:36/37/38 expand Show data source
Safety Statements
26 expand Show data source
26-36/37 expand Show data source
S:20-25-26-37/39 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
GHS08 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-H373-H227 expand Show data source
GHS Precautionary statements
P210-P260-P305+P351+P338-P302+P352-P405-P501A expand Show data source
P261-P305 + P351 + P338 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
≥97.0% (GC) expand Show data source
97% expand Show data source
98% expand Show data source
Grade
technical expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
(CF3)2C6H3NH2 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05212384 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 193135 external link
Packaging
10, 50 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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