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578568

2-Chloro-4-(trifluoromethyl)aniline

Name: 2-Chloro-4-(trifluoromethyl)aniline
Brand: ALDRICH

97%

Synonym(s):

4-Amino-3-chlorobenzotrifluoride

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About This Item

Linear Formula:

ClC₆H₃(CF₃)NH₂

CAS Number:

39885-50-2

Molecular Weight:

195.57

NACRES:

NA.22

PubChem Substance ID:

24880935

UNSPSC Code:

12352100

EC Number:

254-674-8

MDL number:

MFCD00042563

Assay:

97%

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Properties

Quality Level

100

assay

97%

refractive index

n20/D 1.5030 (lit.)

bp

214-218 °C (lit.)

density

1.4160 g/mL at 25 °C (lit.)

functional group

chloro, fluoro

SMILES string

Nc1ccc(cc1Cl)C(F)(F)F

InChI

1S/C7H5ClF3N/c8-5-3-4(7(9,10)11)1-2-6(5)12/h1-3H,12H2

InChI key

MBBUTABXEITVNY-UHFFFAOYSA-N

Description

pictograms

GHS06,GHS09

signalword

Danger

hcodes

H301 + H311,H315,H319,H332,H335,H400

pcodes

P273 - P280 - P301 + P310 - P302 + P352 + P312 - P304 + P340 + P312 - P305 + P351 + P338

Hazard Classifications

Acute Tox. 3 Dermal - Acute Tox. 3 Oral - Acute Tox. 4 Inhalation - Aquatic Acute 1 - Eye Irrit. 2 - Skin Irrit. 2 - STOT SE 3

target_organs

Respiratory system

Storage Class

6.1C - Combustible acute toxic Cat.3 / toxic compounds or compounds which causing chronic effects

wgk

WGK 3

flash_point_f

217.4 °F - closed cup

flash_point_c

103 °C - closed cup

ppe

Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter

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Certificates of Analysis (COA)

Lot/Batch Number

05321BJ

10922TC

13314JE

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Quantitative studies on the urinary metabolic fate of 2-chloro-4-trifluoromethylaniline in the rat using 19F-NMR spectroscopy and directly coupled HPLC-NMR-MS.

G B Scarfe et al.

Xenobiotica; the fate of foreign compounds in biological systems, 29(1), 77-91 (1999-03-17)

1. The metabolism and urinary excretion of 2-chloro-4-trifluoromethylaniline has been studied in the rat using 19F-NMR spectroscopy and directly coupled HPLC-NMR-MS methods. The compound was dosed to three male Sprague-Dawley rats (50 mg kg(-1) i.p.) and urine collected over 0-8

Vibrational (FT-IR and FT-Raman) spectra and quantum chemical studies on the molecular orbital calculations, chemical reactivity and thermodynamic parameters of 2-chloro-5-(trifluoromethyl) aniline.

T Karthick et al.

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 107, 72-81 (2013-02-19)

In this work, the vibrational characteristics of 2-chloro-5-(trifluoromethyl) aniline have been investigated and both the experimental and theoretical vibrational data indicate the presence of various functional groups within the title molecule. The influence of chlorine substituent on the vibrational wavenumbers

Global Trade Item Number

SKU	GTIN
578568-5G	04061832101118
578568-25G	04061832101101