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455-14-1 molecular structure
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4-(trifluoromethyl)aniline

ChemBase ID: 8814
Molecular Formular: C7H6F3N
Molecular Mass: 161.1244496
Monoisotopic Mass: 161.04523386
SMILES and InChIs

SMILES:
FC(F)(F)c1ccc(cc1)N
Canonical SMILES:
FC(c1ccc(cc1)N)(F)F
InChI:
InChI=1S/C7H6F3N/c8-7(9,10)5-1-3-6(11)4-2-5/h1-4H,11H2
InChIKey:
ODGIMMLDVSWADK-UHFFFAOYSA-N

Cite this record

CBID:8814 http://www.chembase.cn/molecule-8814.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(trifluoromethyl)aniline
IUPAC Traditional name
P-trifluoromethylaniline
Synonyms
4-Aminobenzotrifluoride
4-(Trifluoromethyl)aniline
alpha,alpha,alpha-Trifluoro-p-toluidine
4-Aminobenzotrifluoride 97%
4-(Trifluoromethyl)benzenamine
4-Amino-α,α,α-benzotrifluoride
NSC 10337
p-(Trifluoromethyl)aniline
p-Amino-α,α,α-trifluorotoluene
p-Aminobenzotrifluoride
p-Trifluoromethylphenylamine
4-(trifluoromethyl)aniline
p-AMINOBENZOTRIFLUORIDE
α,α,α-Trifluoro-p-toluidine
4-Aminobenzotrifluoride
4-(Trifluoromethyl)aniline
4-三氟甲基苯胺
α,α,α-三氟对甲苯胺
4-氨基三氟甲苯
4-(三氟甲基)苯胺
CAS Number
455-14-1
EC Number
207-236-5
MDL Number
MFCD00064396
Beilstein Number
1564853
PubChem SID
160972121
24853465
24846004
PubChem CID
9964

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.0168116  LogD (pH = 7.4) 2.0221004 
Log P 2.0221684  Molar Refractivity 36.7321 cm3
Polarizability 12.660215 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)
Solubility
DMSO expand Show data source
Methanol expand Show data source
Apperance
Light Orange Oil expand Show data source
Melting Point
200 - 202°C expand Show data source
3-8 °C expand Show data source
3-8°C expand Show data source
5-8°C expand Show data source
7-9°C expand Show data source
Boiling Point
118°C/60mm expand Show data source
82-84°C/12mm expand Show data source
83 °C/12 mmHg(lit.) expand Show data source
83°C/12mm expand Show data source
Flash Point
188.6 °F expand Show data source
86°C expand Show data source
86°C(186°F) expand Show data source
87 °C expand Show data source
Density
1.283 expand Show data source
1.283 g/mL at 25 °C(lit.) expand Show data source
1.292 expand Show data source
Refractive Index
1.484 expand Show data source
1.4840 expand Show data source
n20/D 1.483 expand Show data source
n20/D 1.483(lit.) expand Show data source
Hydrophobicity(logP)
2.288 expand Show data source
Storage Condition
Refrigerator, Under Inert Atmosphere expand Show data source
Storage Warning
IRRITANT, TOXIC expand Show data source
Toxic/Irritant/Moisture Sensitive/Store under Argon expand Show data source
RTECS
XU9260000 expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Toxic Toxic (T) expand Show data source
UN Number
2810 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
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
3 expand Show data source
III expand Show data source
Risk Statements
25-36-50/53 expand Show data source
25-36-68-50/53 expand Show data source
Safety Statements
26-36/37-45-60-61 expand Show data source
26-45-60-61 expand Show data source
TSCA Listed
true expand Show data source
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS08 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H319-H341-H400-H410-H227 expand Show data source
H301-H319-H410 expand Show data source
GHS Precautionary statements
P273-P301 + P310-P305 + P351 + P338-P501 expand Show data source
P280H-P305+P351+P338-P302+P352-P309-P310-P501A 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 2810 6.1/PG 3 expand Show data source
Purity
≥97.0% (GC) expand Show data source
95% expand Show data source
97% expand Show data source
98% expand Show data source
98+% expand Show data source
99% expand Show data source
Grade
technical expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Linear Formula
CF3C6H4NH2 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Apollo Scientific Apollo Scientific Sigma Aldrich Sigma Aldrich TRC TRC
MP Biomedicals - 05213391 external link
MP Biomedicals Rare Chemical collection
Apollo Scientific Ltd - PC1040 external link
Precursor to 2-(4-aminophenyl)-substituted tetrahydropyrimidines & imidazolines
Sigma Aldrich - 224936 external link
Application
Synthetic building block.1,2
Packaging
1, 10, 25 g in glass bottle
Sigma Aldrich - 07071 external link
Caution
may become turbid on storage
Toronto Research Chemicals - T791050 external link
4-Substituted aniline derivatives exert special hematotoxicity on the red blood cells and induce leukocytosis.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Weber, W., et al.: Pharmacol. Rev., 37, 25 (1985)
  • • Hein, D., et al.: Carcinogenesis, 14, 1633 (1985)
  • • Payton, M., et al.: Microbiology, 147, 1137 (1985)
  • • Mushtaq, A., et al.: J. Biol. Chem., 277, 12175 (1985)
  • • As with 2-(Trifluoromethyl)aniline, A15072, the CF3 group promotes ionization of the amino group under basic conditions. Sodamide in liquid ammonia gives 4-aminobenzonitrile: Chem. Pharm. Bull., 23, 636 (1975).
  • • Similarly, the CF3 group is activated towards nucleophiles. For use in the synthesis of 2-(4-aminophenyl)-substituted imidazolines and tetrahydropyrimidines, see: J. Heterocycl. Chem., 27, 803 (1990).
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PATENTS

PATENTS

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INTERNET

INTERNET

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