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374857

3,5-Bis(trifluoromethyl)phenyl isocyanate

98%

Synonym(s):

1-Isocyanato-3,5-bis(trifluoromethyl)benzene, 3,5-Di(trifluoromethyl)phenyl isocyanate

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About This Item

Linear Formula:
(CF3)2C6H3NCO
CAS Number:
16588-74-2
Molecular Weight:
255.12
NACRES:
NA.22
PubChem Substance ID:
24863344
UNSPSC Code:
12352100
MDL number:
MFCD00013559
Assay:
98%
Form:
liquid
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Quality Level

100

assay

98%

form

liquid

refractive index

n20/D 1.43 (lit.)

density

1.476 g/mL at 25 °C (lit.)

functional group

fluoro, isocyanate

SMILES string

FC(F)(F)c1cc(cc(c1)C(F)(F)F)N=C=O

InChI

1S/C9H3F6NO/c10-8(11,12)5-1-6(9(13,14)15)3-7(2-5)16-4-17/h1-3H

InChI key

NRSSOFNMWSJECS-UHFFFAOYSA-N

Application

3,5-Bis(trifluoromethyl)phenyl isocyanate may be used in following studies:
  • Chemical derivatization of amino-functionalized model surfaces.
  • Preparation of arylaminothiocarbonylpyridinium zwitterionic salts, via an exothermic reaction with 4-pyrrolidinopyridine.
  • Synthesis of (S)-3-hydroxymethyl-2-methoxymethoxy-2′-(3-(3,5-bis(trifluoromethyl)phenyl)uryl-benzyl)-1,10-binaphthalene.
  • Synthesis of 1-[3,5-bis(trifluoromethyl) phenyl]-3-(2-pyridyl)thiourea, via reaction with 2-amino pyridine in MeCN.

pictograms

Health hazardExclamation mark
GHS08,GHS07

signalword

Danger

Hazard Classifications

Acute Tox. 4 Dermal - Acute Tox. 4 Inhalation - Acute Tox. 4 Oral - Eye Irrit. 2 - Resp. Sens. 1 - Skin Irrit. 2 - Skin Sens. 1 - 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

154.4 °F - closed cup

flash_point_c

68 °C - closed cup

ppe

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

Regulatory Information

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Certificates of Analysis (COA)

Lot/Batch Number
SHBR2201
SHBR1503
15527LOV
15527LO
13326LR

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Utsab Manna et al.
Dalton transactions (Cambridge, England : 2003), 46(35), 11956-11969 (2017-08-31)
A rationally designed ortho-phenylenediamine based trifluoromethyl meta-disubstituted bis-urea receptor (L) exhibits effective, consistent and systematic binding in its neutral form towards smaller spherical halides (fluoride, chloride, bromide and iodide), and relatively larger planar carbonate and tetrahedral sulphate oxyanions. All the
Kazuaki Ishihara et al.
Organic letters, 10(11), 2187-2190 (2008-04-30)
The exothermic reaction of 3,5-bis(trifluoromethyl)phenyl or 4-nitrophenyl isothiocyanate with 4-pyrrolidinopyridine (PPY) gave the corresponding arylaminothiocarbonylpyridinium salts in quantitative yields. These novel zwitterionic salts were effective as organocatalysts for the transesterification reaction of an equimolar mixture of methyl carboxylates and alcohols
Effects of ring substituents on enantioselective recognition of amino alcohols and acids in uryl-based binol receptors.
Nandhakumar R, et al.
Tetrahedron, 64(33), 7704-7708 (2008)
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Global Trade Item Number

SKUGTIN
374857-5G04061831834840
374857-1G04061831834833