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A41801

Sigma-Aldrich

3-(Trifluoromethyl)aniline

≥99%

Synonym(s):

α,α,α-Trifluoro-m-toluidine, 3-Aminobenzotrifluoride

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About This Item

Linear Formula:
CF3C6H4NH2
CAS Number:
98-16-8
Molecular Weight:
161.12
Beilstein:
387672
EC Number:
202-643-4
MDL number:
MFCD00007797
UNSPSC Code:
12352100
PubChem Substance ID:
24890833
NACRES:
NA.22

vapor pressure

0.3 mmHg ( 20 °C)

Assay

≥99%

form

liquid

refractive index

n20/D 1.480 (lit.)

bp

187 °C (lit.)

mp

5-6 °C (lit.)

density

1.29 g/mL at 25 °C (lit.)

SMILES string

Nc1cccc(c1)C(F)(F)F

InChI

1S/C7H6F3N/c8-7(9,10)5-2-1-3-6(11)4-5/h1-4H,11H2

InChI key

VIUDTWATMPPKEL-UHFFFAOYSA-N

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Signal Word

Danger

Hazard Classifications

Acute Tox. 4 Dermal - Acute Tox. 4 Oral - Aquatic Chronic 2 - Eye Dam. 1 - Skin Irrit. 2

Storage Class Code

6.1A - Combustible acute toxic Cat. 1 and 2 / very toxic hazardous materials

WGK

WGK 2

Flash Point(F)

188.6 °F - closed cup

Flash Point(C)

87 °C - closed cup

Personal Protective Equipment

dust mask type N95 (US), Eyeshields, Gloves

Certificates of Analysis (COA)

Search for Certificates of Analysis (COA) by entering the products Lot/Batch Number. Lot and Batch Numbers can be found on a product’s label following the words ‘Lot’ or ‘Batch’.

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E M Lenz et al.
Ecotoxicology and environmental safety, 54(2), 157-168 (2003-01-29)
19F nuclear magnetic resonance (NMR) spectroscopy was used as a specific tool to investigate the metabolism of 3-trifluoromethylaniline (3-TFMA) in the earthworm species Eisenia veneta. Exposure was via a filter-paper contact toxicity test using five exposure levels (1000, 100, 10
N Sundaraganesan et al.
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 67(1), 214-224 (2006-09-02)
In this work, we will report a combined experimental and theoretical study on molecular and vibrational structure of 3-aminobenzotrifluoride. The FT-Raman and Fourier transform infrared spectra of 3-aminobenzotrifluoride (3ABTF) were recorded in the liquid phase. The equilibrium geometry, harmonic vibrational
Hiroaki Imoto et al.
Chemistry, an Asian journal, 10(8), 1698-1702 (2015-06-23)
A mechanochromic luminescent dye based on a simple aminomaleimide skeleton was readily synthesized in a one-pot process. It exhibited an on/off mechanochromic luminescent switching property dependent on external stimuli, unlike a traditional mechanochromic color change. The green emission was turned
Anna Bielenica et al.
European journal of medicinal chemistry, 101, 111-125 (2015-06-30)
A total of 31 of thiourea derivatives was prepared reacting 3-(trifluoromethyl)aniline and commercial aliphatic and aromatic isothiocyanates. The yields varied from 35% to 82%. All compounds were evaluated in vitro for antimicrobial activity. Derivatives 3, 5, 6, 9, 15, 24 and
The many roles for fluorine in medicinal chemistry.
William K Hagmann
Journal of medicinal chemistry, 51(15), 4359-4369 (2008-06-24)

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