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4-(Trifluoromethyl)phenyl isocyanate - 99%, high purity , CAS No.1548-13-6

1 Citations

COA

Grade & Purity:

≥99%

Cas Number: 1548-13-6
Molecular Weight: 187.12
Beilstein Registry Number: 881041
EC Number: 216-284-6
MDL number: MFCD00002028
PubChem CID: 73768

In stock

Item Number

T104519

Grouped product items
SKU	Size	Availability	Price
T104519-1g	1g	3	$9.90
T104519-5g	5g	Available within 4-8 weeks(?) Items will be manufactured post-order and can take 4-8 weeks. Thank you for your patience!	$30.90
T104519-25g	25g	2	$91.90
T104519-100g	100g	2	$328.90

View related series

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

Basic Description

Synonyms	GEO-02386 \| o-Methylaniline hydrochloride \| para-Trifluoromethylphenyl isocyanate \| W-200137 \| 1-isocyanato-4-trifluoromethyl benzene \| AKOS000183345 \| STK504634 \| p-Trifluoromethylphenylisocyanate \| 2(3H)-Furanone, dihydro-3-(2,2,2-trifluoroacetyl)- \| BB
Specifications & Purity	≥99%
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-(Trifluoromethyl)phenyl isocyanate has been used in the synthesis of: · fluorescent photoinduced electron transfer (PET) chemosensors · 2-ethyl-6-[(4-trifluoromethylphenylcarbamoyl)hydrazino]-benzo[de]iso-quinoline-1,3-dione, an amidourea-based sensor for anions · 1,8-naphthalimide based colorimetric and fluorescent sensor for anions

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	Isocyanates Propargyl-type 1,3-dipolar organic compounds Organopnictogen compounds Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Trifluoromethylbenzene - Isocyanate - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic oxide - Hydrocarbon derivative - Alkyl halide - Alkyl fluoride - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - 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-isocyanato-4-(trifluoromethyl)benzene
INCHI	InChI=1S/C8H4F3NO/c9-8(10,11)6-1-3-7(4-2-6)12-5-13/h1-4H
InChIKey	QZTWVDCKDWZCLV-UHFFFAOYSA-N
Smiles	C1=CC(=CC=C1C(F)(F)F)N=C=O
Isomeric SMILES	C1=CC(=CC=C1C(F)(F)F)N=C=O
WGK Germany	3
PubChem CID	73768
UN Number	3382
Molecular Weight	187.12
Beilstein	881041
Reaxy-Rn	881041

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.

9 results found

Lot Number	Certificate Type	Date	Item
B1626107	Certificate of Analysis	Sep 06, 2024	T104519
K2115263	Certificate of Analysis	Aug 13, 2024	T104519
F2130320	Certificate of Analysis	Apr 03, 2024	T104519
F2130240	Certificate of Analysis	Apr 03, 2024	T104519
F2519119	Certificate of Analysis	Jan 10, 2023	T104519
C23021222	Certificate of Analysis	Jan 10, 2023	T104519
C23021281	Certificate of Analysis	Jan 10, 2023	T104519
C23021267	Certificate of Analysis	Jan 10, 2023	T104519
F2406048	Certificate of Analysis	Jan 10, 2023	T104519

Chemical and Physical Properties

Solubility	It hydrolyzes in water.
Sensitivity	Moisture & Air Sensitive.
Refractive Index	1.468-1.471
Flash Point(°F)	156.2 °F
Flash Point(°C)	69℃
Boil Point(°C)	58-59°C
Molecular Weight	187.120 g/mol
XLogP3	3.600
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	1
Exact Mass	187.024 Da
Monoisotopic Mass	187.024 Da
Topological Polar Surface Area	29.400 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	212.000
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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