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461-82-5 molecular structure
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4-(trifluoromethoxy)aniline

ChemBase ID: 9201
Molecular Formular: C7H6F3NO
Molecular Mass: 177.1238496
Monoisotopic Mass: 177.04014848
SMILES and InChIs

SMILES:
O(C(F)(F)F)c1ccc(cc1)N
Canonical SMILES:
FC(Oc1ccc(cc1)N)(F)F
InChI:
InChI=1S/C7H6F3NO/c8-7(9,10)12-6-3-1-5(11)2-4-6/h1-4H,11H2
InChIKey:
XUJFOSLZQITUOI-UHFFFAOYSA-N

Cite this record

CBID:9201 http://www.chembase.cn/molecule-9201.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(trifluoromethoxy)aniline
IUPAC Traditional name
4-(trifluoromethoxy)aniline
Synonyms
4-Amino-alpha,alpha,alpha-trifluoroanisole
4-(Trifluoromethoxy)aniline 98%
4-(Trifluoromethoxy)aniline
α,α,α-Trifluoro-p-anisidine
4-(Trifluoromethoxy)aniline
4-Trifluoromethoxyaniline
α,α,α-三氟对茴香胺
4-(三氟甲氧基)苯胺
CAS Number
461-82-5
EC Number
207-317-5
MDL Number
MFCD00041314
Beilstein Number
2090209
PubChem SID
160972508
24889556
24860453
PubChem CID
600848

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.5576174  LogD (pH = 7.4) 2.5752025 
Log P 2.5754313  Molar Refractivity 33.8287 cm3
Polarizability 13.457871 Å3 Polar Surface Area 35.25 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
73-75 °C/10 mmHg(lit.) expand Show data source
73-75°C/10mm expand Show data source
73-75°C/10mm expand Show data source
82°C/20mm expand Show data source
Flash Point
177.8 °F expand Show data source
81 °C expand Show data source
81°C expand Show data source
81°C(178°F) expand Show data source
Density
1.310 expand Show data source
1.32 g/mL at 20 °C(lit.) expand Show data source
Refractive Index
1.4630 expand Show data source
n20/D 1.463 expand Show data source
n20/D 1.463(lit.) expand Show data source
Storage Warning
IRRITANT expand Show data source
Toxic/Irritant/Corrosive/Light Sensitive/Air Sensitive/Keep Cold/Store under Argon expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
UN Number
2941 expand Show data source
UN2810 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
2 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
II expand Show data source
Risk Statements
24/25-33-38-41 expand Show data source
Safety Statements
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
GHS06 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H310-H315-H318-H373 expand Show data source
H301-H310-H315-H318-H373-H227 expand Show data source
GHS Precautionary statements
P210-P301+P310-P305+P351+P338-P361-P405-P501A expand Show data source
P280-P301 + P310-P302 + P350-P305 + P351 + P338-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
RID/ADR
UN 2941 6.1/PG 3 expand Show data source
Purity
≥97.0% (GC) expand Show data source
98% expand Show data source
Grade
technical expand Show data source
Linear Formula
CF3OC6H4NH2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 337056 external link
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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