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3,4,5-Trichlorobenzotrifluoride - 98%, high purity , CAS No.50594-82-6

COA

Grade & Purity:

≥98%

Cas Number: 50594-82-6
Molecular Weight: 249.44
EC Number: 256-636-6
MDL number: MFCD00035985
PubChem CID: 2733399
PubChem SID: 488192395

In stock

Item Number

T101291

Grouped product items
SKU	Size	Availability	Price
T101291-1g	1g	9	$9.90
T101291-5g	5g	1	$10.90
T101291-25g	25g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$14.90
T101291-100g	100g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$42.90
T101291-500g	500g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$159.90

View related series

Non heterocyclic fluorine-containing block (1408) Synthetic block (741)

Basic Description

Synonyms	AC-11802 \| SCHEMBL981089 \| 1-trifluoromethyl-3,4,5-trichlorobenzene \| W-105945 \| 3,4,5-trichloro trifluoromethyl benzene \| AS-12623 \| DTXSID00198633 \| CK2381 \| EINECS 256-636-6 \| 3,4,5-Trichloro-trifluoromethylbenzene \| A7503 \| C7H2Cl3F3 \| EC 256-636-6 \|
Specifications & Purity	≥98%
Shipped In	Normal

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 Organofluorides Organochlorides Hydrocarbon derivatives Alkyl fluorides
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Trifluoromethylbenzene - Halobenzene - Chlorobenzene - Aryl halide - Aryl chloride - Hydrocarbon derivative - Organofluoride - Organochloride - Organohalogen compound - Alkyl halide - Alkyl fluoride - 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

Pubchem Sid	488192395
Pubchem Sid Url	https://pubchem.ncbi.nlm.nih.gov/substance/488192395
IUPAC Name	1,2,3-trichloro-5-(trifluoromethyl)benzene
INCHI	InChI=1S/C7H2Cl3F3/c8-4-1-3(7(11,12)13)2-5(9)6(4)10/h1-2H
InChIKey	FBKFIAIRSQOXJR-UHFFFAOYSA-N
Smiles	C1=C(C=C(C(=C1Cl)Cl)Cl)C(F)(F)F
Isomeric SMILES	C1=C(C=C(C(=C1Cl)Cl)Cl)C(F)(F)F
PubChem CID	2733399
Molecular Weight	249.44

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.

2 results found

Lot Number	Certificate Type	Date	Item
I1207024	Certificate of Analysis	Jan 08, 2025	T101291
E2304339	Certificate of Analysis	May 09, 2023	T101291

Chemical and Physical Properties

Refractive Index	1.5000。
Flash Point(°F)	98℃
Flash Point(°C)	98℃
Boil Point(°C)	200～202°C
Melt Point(°C)	-10°C
Molecular Weight	249.400 g/mol
XLogP3	4.700
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Exact Mass	247.917 Da
Monoisotopic Mass	247.917 Da
Topological Polar Surface Area	0.000 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	170.000
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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