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3-Chloro-5-(trifluoromethyl)benzoic acid - 97%, high purity , CAS No.53985-49-2

COA

Grade & Purity:

≥97%

Cas Number: 53985-49-2
Molecular Weight: 224.57
MDL number: MFCD04115846
PubChem CID: 3802362
PubChem SID: 488194577

In stock

Item Number

C135005

Grouped product items
SKU	Size	Availability	Price
C135005-1g	1g	10	$64.90
C135005-5g	5g	1	$248.90
C135005-10g	10g	1	$381.90
C135005-25g	25g	1	$859.90
C135005-50g	50g	1	$1,546.90
C135005-100g	100g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$2,784.90

Basic Description

Synonyms	3-chloro-5-(trifluoromethyl)benzoic Acid \| 53985-49-2 \| 3-Chloro-5-(trifluoromethyl)benzoicacid \| MFCD04115846 \| 3-Chloro-5-trifluoromethyl-benzoic acid \| SCHEMBL978457 \| DTXSID90396641 \| AKOS005256884 \| 3-Chloro-5-trifluoromethylbenzoic acid \| AB20627 \| AM61561 \| CS-W003189 \| P
Specifications & Purity	≥97%
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	Halobenzoic acids 3-halobenzoic acids Benzoic acids Benzoyl derivatives Chlorobenzenes Aryl chlorides Carboxylic acids Organooxygen compounds Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	3-halobenzoic acid or derivatives - Trifluoromethylbenzene - Halobenzoic acid or derivatives - 3-halobenzoic acid - Halobenzoic acid - Benzoic acid or derivatives - Benzoic acid - Benzoyl - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Carboxylic acid derivative - Carboxylic acid - Organic oxide - Hydrocarbon derivative - Organofluoride - Alkyl halide - Alkyl fluoride - Organooxygen compound - Organic oxygen compound - Organochloride - Organohalogen 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

Pubchem Sid	488194577
Pubchem Sid Url	https://pubchem.ncbi.nlm.nih.gov/substance/488194577
IUPAC Name	3-chloro-5-(trifluoromethyl)benzoic acid
INCHI	InChI=1S/C8H4ClF3O2/c9-6-2-4(7(13)14)1-5(3-6)8(10,11)12/h1-3H,(H,13,14)
InChIKey	IDLOGBMWOUINGG-UHFFFAOYSA-N
Smiles	C1=C(C=C(C=C1C(F)(F)F)Cl)C(=O)O
Isomeric SMILES	C1=C(C=C(C=C1C(F)(F)F)Cl)C(=O)O
Molecular Weight	224.57
Reaxy-Rn	18521446
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=18521446&ln=

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
K2120362	Certificate of Analysis	Sep 18, 2023	C135005
K2120414	Certificate of Analysis	Sep 18, 2023	C135005
K2120348	Certificate of Analysis	Sep 18, 2023	C135005
E1529120	Certificate of Analysis	Dec 09, 2022	C135005
C2329083	Certificate of Analysis	Nov 25, 2021	C135005

Chemical and Physical Properties

Melt Point(°C)	98-101℃
Molecular Weight	224.560 g/mol
XLogP3	3.000
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	1
Exact Mass	223.985 Da
Monoisotopic Mass	223.985 Da
Topological Polar Surface Area	37.300 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	229.000
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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