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4-Chloro-3-(trifluoromethyl)phenyl isocyanate - 97%, high purity , CAS No.327-78-6

COA

Grade & Purity:

≥97%

Cas Number: 327-78-6
Molecular Weight: 221.56
MDL number: MFCD00013874
PubChem CID: 2733265

In stock

Item Number

W135456

Grouped product items
SKU	Size	Availability	Price
W135456-1g	1g	3	$17.90
W135456-5g	5g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$68.90
W135456-25g	25g	2	$219.90
W135456-100g	100g	Available within 4-8 weeks(?) Items will be manufactured post-order and can take 4-8 weeks. Thank you for your patience!	$790.90
W135456-500g	500g	2	$3,555.90

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Functional group compounds (254) Non heterocyclic fluorine-containing block (1408)

Basic Description

Synonyms	DTXSID70369818 \| FT-0602816 \| 3-trifluoromethyl- 4-chlorophenylisocyanate \| 3-trifluoromethyl-4-chlorophenylisocyanate \| 3-trifluoromethyl-4-chloro-phenylisocyanate \| 3-trifluoromethyl-4-chlorophenyl-isocyanate \| CS-M2757 \| GEO-00821 \| EC 608-783-6 \| 1-Ch
Specifications & Purity	≥97%
Storage Temp	Store at 2-8°C,Argon charged
Shipped In	Wet ice This product requires cold chain shipping. Ground and other economy services are not available.
Product Description	4-Chloro-3-(trifluoromethyl)phenyl isocyanate participates in an efficient methodology for the synthesis of 5-methyl-3-aryl-2-thiooxazolidin-4-ones 4-Chloro-3-(trifluoromethyl)phenyl isocyanate may be used in the synthesis of: N-(5′-deoxy-3′-O-tert-butyldimethylsilyl-β-D-thymidin-5′-yl)-N′-(4-chloro-3-trifluoromethylphenyl)-thiourea [1,3-bis(4-chloro-α,α,α-trifluoro-m-tolyl)urea] trans-1-(4-chloro-3-trifluoromethyl-phenyl)-3-(4-hydroxy-cyclohexyl)-urea

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Benzenoids
  - Class Benzene and substituted derivatives
    - Subclass Trifluoromethylbenzenes

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Trifluoromethylbenzenes
Intermediate Tree Nodes	Not available
Direct Parent	Trifluoromethylbenzenes
Alternative Parents	Chlorobenzenes Aryl chlorides Isocyanates Propargyl-type 1,3-dipolar organic compounds Organopnictogen compounds Organooxygen compounds Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Trifluoromethylbenzene - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Isocyanate - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Alkyl fluoride - Organooxygen compound - Organonitrogen compound - Organofluoride - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups.
External Descriptors	Not available
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61. DOI: 10.1186/s13321-016-0174-y

Names and Identifiers

IUPAC Name	1-chloro-4-isocyanato-2-(trifluoromethyl)benzene
INCHI	InChI=1S/C8H3ClF3NO/c9-7-2-1-5(13-4-14)3-6(7)8(10,11)12/h1-3H
InChIKey	NBJZEUQTGLSUOB-UHFFFAOYSA-N
Smiles	C1=CC(=C(C=C1N=C=O)C(F)(F)F)Cl
Isomeric SMILES	C1=CC(=C(C=C1N=C=O)C(F)(F)F)Cl
WGK Germany	3
PubChem CID	2733265
Molecular Weight	221.56
Reaxy-Rn	522032

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Find and download the COA for your product by matching the lot number on the packaging.

5 results found

Lot Number	Certificate Type	Date	Item
K2129538	Certificate of Analysis	Jun 10, 2025	W135456
K2129568	Certificate of Analysis	Jun 10, 2025	W135456
K2130027	Certificate of Analysis	Jun 10, 2025	W135456
F2205284	Certificate of Analysis	Mar 21, 2024	W135456
F2205285	Certificate of Analysis	Jun 14, 2022	W135456

Chemical and Physical Properties

Sensitivity	Moisture sensitive;Heat sensitive
Flash Point(°F)	210.2 °F
Flash Point(°C)	99 °C
Boil Point(°C)	86-90 °C/14 mmHg
Melt Point(°C)	34-38°C
Molecular Weight	221.560 g/mol
XLogP3	5.000
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	1
Exact Mass	220.986 Da
Monoisotopic Mass	220.986 Da
Topological Polar Surface Area	29.400 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	249.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	0
Covalently-Bonded Unit Count	1

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