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Safety Information

206563

Sigma-Aldrich

3-Iodobenzotrifluoride

98%

Synonym(s):

3-Iodo-α,α,α-trifluorotoluene

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About This Item

Linear Formula:
IC6H4CF3
CAS Number:
401-81-0
Molecular Weight:
272.01
EC Number:
206-934-7
MDL number:
MFCD00001049
UNSPSC Code:
12352100
PubChem Substance ID:
24852409
NACRES:
NA.22

Quality Level

100

Assay

98%

refractive index

n20/D 1.517 (lit.)

bp

82-82.5 °C/25 mmHg (lit.)

density

1.887 g/mL at 25 °C (lit.)

functional group

fluoro
iodo

SMILES string

FC(F)(F)c1cccc(I)c1

InChI

1S/C7H4F3I/c8-7(9,10)5-2-1-3-6(11)4-5/h1-4H

InChI key

IGISPMBUGPHLBY-UHFFFAOYSA-N

General description

Sonogashira coupling reaction between 3-iodobenzotrifluoride and phenylacetylene using a palladium system has been reported.

Application

3-Iodobenzotrifluoride was used in the preparation of zinc 5,10,15,20-tetrakis(3-(trifluoromethyl)phenylethynyl)porphyrin.

Pictograms

Environment
GHS09

Hazard Statements

H411

Precautionary Statements

P273 - P391 - P501

Hazard Classifications

Aquatic Chronic 2

Storage Class Code

10 - Combustible liquids

WGK

WGK 3

Flash Point(F)

158.0 °F - closed cup

Flash Point(C)

70 °C - closed cup

Personal Protective Equipment

dust mask type N95 (US), Eyeshields, Gloves

Regulatory Listings

Regulatory Listings are mainly provided for chemical products. Only limited information can be provided here for non-chemical products. No entry means none of the components are listed. It is the user’s obligation to ensure the safe and legal use of the product.

FSL

Group 4: Flammable liquids
Type 3 petroleums
Hazardous rank III
Water insoluble liquid

JAN Code

206563-VAR:
206563-100G:
206563-25G:4548173992846
206563-BULK:

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Certificates of Analysis (COA)

Lot/Batch Number
MKCN8799
MKCJ5669
MKCG6420
MKBZ9810V
MKBX4302V

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Rafael Luque et al.
Organic & biomolecular chemistry, 7(8), 1627-1632 (2009-04-04)
An efficient metal-free Sonogashira coupling protocol catalysed by DABCO is reported, where very good conversions and selectivities to the cross-coupling product were obtained under mild reaction conditions. The reported solvent-, phosphane- and metal-free protocol, that uses a cheap base as
Ming-Cheng Kuo et al.
Dalton transactions (Cambridge, England : 2003), (14)(14), 1433-1439 (2007-03-28)
Sonogashira coupling of zinc 5,10,15,20-tetraethynylporphyrin with various phenyl iodides under mild conditions afforded good yields of the corresponding zinc porphyrins. This method is applicable to a variety of aryl iodides including meso-substituted iodoporphyrin to form a conjugated star-shaped multiporphyrin. The

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