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2-Iodo-4-(trifluoromethyl)benzoic acid - 98%, high purity , CAS No.54507-44-7

COA

Grade & Purity:

≥98%

Cas Number: 54507-44-7
Molecular Weight: 316.02
MDL number: MFCD06408817
PubChem CID: 16244090

In stock

Item Number

I123880

Grouped product items
SKU	Size	Availability	Price
I123880-250mg	250mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$18.90
I123880-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$39.90
I123880-5g	5g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$170.90

Basic Description

Synonyms	2-iodo-4-(trifluoromethyl)benzoic acid \| 54507-44-7 \| 2-Iodo-4-trifluoromethylbenzoic acid \| 2-Iodo-4-trifluoromethyl-benzoic acid \| Benzoic acid, 2-iodo-4-(trifluoromethyl)- \| 2-iodo-4-trifluoromethylbenzoicacid \| SCHEMBL426615 \| DTXSID90585639 \| CL8049 \| MFCD06408817 \| 2-i
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 2-halobenzoic acids Benzoic acids Benzoyl derivatives 1-carboxy-2-haloaromatic compounds Iodobenzenes Aryl iodides Vinylogous halides Monocarboxylic acids and derivatives Organooxygen compounds Organoiodides Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	2-halobenzoic acid or derivatives - Trifluoromethylbenzene - Halobenzoic acid or derivatives - 2-halobenzoic acid - Halobenzoic acid - Benzoic acid or derivatives - Benzoic acid - 1-carboxy-2-haloaromatic compound - Benzoyl - Iodobenzene - Halobenzene - Aryl halide - Aryl iodide - Vinylogous halide - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxide - Organohalogen compound - Organofluoride - Organoiodide - Alkyl halide - Alkyl fluoride - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - 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	2-iodo-4-(trifluoromethyl)benzoic acid
INCHI	InChI=1S/C8H4F3IO2/c9-8(10,11)4-1-2-5(7(13)14)6(12)3-4/h1-3H,(H,13,14)
InChIKey	WCLYLTXCKMZNOH-UHFFFAOYSA-N
Smiles	C1=CC(=C(C=C1C(F)(F)F)I)C(=O)O
Isomeric SMILES	C1=CC(=C(C=C1C(F)(F)F)I)C(=O)O
Molecular Weight	316.02
Reaxy-Rn	20480309
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=20480309&ln=

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

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

Analytical Chart:

Chemical and Physical Properties

Sensitivity	Light Sensitive
Molecular Weight	316.020 g/mol
XLogP3	3.000
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	1
Exact Mass	315.921 Da
Monoisotopic Mass	315.921 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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