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251186

Sigma-Aldrich

1,3-Bis(trifluoromethyl)benzene

99%

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Synonym(s):
α,α,α,α′,α′,α′-Hexafluoro-m-xylene
Linear Formula:
C6H4(CF3)2
CAS Number:
402-31-3
Molecular Weight:
214.11
Beilstein:
2052589
EC Number:
206-939-4
MDL number:
MFCD00000392
PubChem Substance ID:
24855115

Assay

99%

form

liquid

refractive index

n20/D 1.379 (lit.)

bp

116-116.3 °C (lit.)

density

1.378 g/mL at 25 °C (lit.)

SMILES string

FC(F)(F)c1cccc(c1)C(F)(F)F

InChI

1S/C8H4F6/c9-7(10,11)5-2-1-3-6(4-5)8(12,13)14/h1-4H

InChI key

SJBBXFLOLUTGCW-UHFFFAOYSA-N

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General description

Lithiation reaction of 1,3-bis(trifluoromethyl)benzene has been investigated. 1,3-Bis(trifluoromethyl)benzene undergoes regioselective metalation and subsequent carboxylation at position 2 to give 2,6-bis(trifluoromethyl)benzoic acid.

Signal Word

Warning

Hazard Classifications

Aquatic Chronic 2 - Eye Irrit. 2 - Flam. Liq. 3 - Skin Irrit. 2 - STOT SE 3

Target Organs

Respiratory system

Storage Class Code

3 - Flammable liquids

WGK

WGK 3

Flash Point(F)

78.8 °F - closed cup

Flash Point(C)

26 °C - closed cup

Personal Protective Equipment

dust mask type N95 (US), Eyeshields, Gloves

Regulatory Information

危险化学品

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The Metalation of 1, 3-Bis (trifluoromethyl) benzene by n butyllithium.
Aeberli P and Houlihan WJ.
Journal of Organometallic Chemistry, 67(3), 321-325 (1974)
A site selective functionalisation of 1, 3-bis (trifluoromethyl) benzene.
Dmowski W and Piasecka-Maciejewska K.
Tetrahedron, 54(24), 6781-6792 (1998)
Chenyu Lin et al.
BMC chemistry, 14(1), 66-66 (2020-12-10)
For analysis of weak π-π complexes proton-nuclear magnetic resonance (proton-NMR) simultaneously provides information of stacking configurations and association constants [Formula: see text] However, an apparent issue for this approach is inconsistent/impossible constant estimation which often leads to unreasonable interpretation for
Jia Liu et al.
Proceedings of the National Academy of Sciences of the United States of America, 117(26), 14769-14778 (2020-06-17)
Electrophysiological mapping of chronic atrial fibrillation (AF) at high throughput and high resolution is critical for understanding its underlying mechanism and guiding definitive treatment such as cardiac ablation, but current electrophysiological tools are limited by either low spatial resolution or

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