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3-Fluoro-5-(trifluoromethyl)benzoic acid - ≥98.0%, high purity , CAS No.161622-05-5

COA

Grade & Purity:

≥98%

Cas Number: 161622-05-5
Molecular Weight: 208.11
MDL number: MFCD00061293
PubChem CID: 519222
PubChem SID: 488190012

In stock

Item Number

F124482

Grouped product items
SKU	Size	Availability	Price
F124482-1g	1g	5	$29.90
F124482-5g	5g	5	$64.90
F124482-10g	10g	5	$116.90
F124482-25g	25g	4	$261.90
F124482-100g	100g	2	$941.90
F124482-500g	500g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$4,238.90

View related series

Carbonyl compound (2335) carboxylic acid (2098)

Basic Description

Synonyms	A20352 \| J-512513 \| PS-8046 \| 3-Fluoro-5-(trifluoromethyl)benzoicAcid \| BRD-K07182619-001-01-5 \| AM61334 \| SCHEMBL586089 \| 3-Fluoro-5-(trifluoromethyl)benzoic acid \| AC-28674 \| NCGC00177103-01 \| Maybridge4_001933 \| 3-Fluoro-5-(Trifluoromethyl) benzoic aci
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	Halobenzoic acids 3-halobenzoic acids Benzoic acids Benzoyl derivatives Fluorobenzenes Aryl fluorides Monocarboxylic acids and derivatives Carboxylic acids Organooxygen compounds Organofluorides 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 - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organofluoride - Alkyl halide - Alkyl fluoride - Organooxygen compound - Organic oxygen compound - Organic oxide - 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	488190012
Pubchem Sid Url	https://pubchem.ncbi.nlm.nih.gov/substance/488190012
IUPAC Name	3-fluoro-5-(trifluoromethyl)benzoic acid
INCHI	InChI=1S/C8H4F4O2/c9-6-2-4(7(13)14)1-5(3-6)8(10,11)12/h1-3H,(H,13,14)
InChIKey	NSGKIIGVPBTOBF-UHFFFAOYSA-N
Smiles	C1=C(C=C(C=C1C(F)(F)F)F)C(=O)O
Isomeric SMILES	C1=C(C=C(C=C1C(F)(F)F)F)C(=O)O
WGK Germany	3
Molecular Weight	208.11
Reaxy-Rn	9623425
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9623425&ln=

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

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

Analytical Chart:

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11 results found

Lot Number	Certificate Type	Date	Item
D1719090	Certificate of Analysis	Dec 13, 2024	F124482
G2313640	Certificate of Analysis	Apr 27, 2023	F124482
G2313648	Certificate of Analysis	Apr 27, 2023	F124482
G2313635	Certificate of Analysis	Apr 27, 2023	F124482
G2313655	Certificate of Analysis	Apr 27, 2023	F124482
G2313638	Certificate of Analysis	Apr 27, 2023	F124482
G2313642	Certificate of Analysis	Apr 27, 2023	F124482
G2313641	Certificate of Analysis	Apr 27, 2023	F124482
G2313637	Certificate of Analysis	Apr 27, 2023	F124482
G2313649	Certificate of Analysis	Apr 27, 2023	F124482
D2313431	Certificate of Analysis	Apr 23, 2023	F124482

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Chemical and Physical Properties

Solubility	Soluble in Methanol
Melt Point(°C)	103-105°C
Molecular Weight	208.110 g/mol
XLogP3	2.400
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	1
Exact Mass	208.015 Da
Monoisotopic Mass	208.015 Da
Topological Polar Surface Area	37.300 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	226.000
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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