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3-Fluoro-4-methyl-5-iodobenzoicacid - ≥98%, high purity , CAS No.861905-94-4

COA

Grade & Purity:

≥98%

Cas Number: 861905-94-4
Molecular Weight: 280.04
PubChem CID: 44479445

In stock

Item Number

F732095

Grouped product items
SKU	Size	Availability	Price
F732095-50mg	50mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$30.90
F732095-250mg	250mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$70.90
F732095-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$210.90

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Benzenoids
  - Class Benzene and substituted derivatives
    - Subclass Benzoic acids and derivatives
      - Level5 Halobenzoic acids and derivatives
        Level6 Halobenzoic acids

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Benzoic acids and derivatives
Intermediate Tree Nodes	Halobenzoic acids and derivatives
Direct Parent	Halobenzoic acids
Alternative Parents	3-halobenzoic acids Benzoic acids Benzoyl derivatives Toluenes Iodobenzenes Fluorobenzenes Aryl iodides Aryl fluorides Monocarboxylic acids and derivatives Carboxylic acids Organooxygen compounds Organoiodides Organofluorides Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	3-halobenzoic acid or derivatives - Halobenzoic acid - 3-halobenzoic acid - Benzoic acid - Benzoyl - Fluorobenzene - Halobenzene - Iodobenzene - Toluene - Aryl halide - Aryl fluoride - Aryl iodide - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organofluoride - Organohalogen compound - Organic oxide - Organic oxygen compound - Organoiodide - Organooxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as halobenzoic acids. These are benzoic acids carrying a halogen atom on the benzene ring.
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	3-fluoro-5-iodo-4-methylbenzoic acid
INCHI	InChI=1S/C8H6FIO2/c1-4-6(9)2-5(8(11)12)3-7(4)10/h2-3H,1H3,(H,11,12)
InChIKey	PODTVAOVOKWNDI-UHFFFAOYSA-N
Smiles	CC1=C(C=C(C=C1I)C(=O)O)F
Isomeric SMILES	CC1=C(C=C(C=C1I)C(=O)O)F
PubChem CID	44479445
Molecular Weight	280.04

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

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

Analytical Chart:

Chemical and Physical Properties

Melt Point(°C)	171-173°
Molecular Weight	280.030 g/mol
XLogP3	2.600
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	279.94 Da
Monoisotopic Mass	279.94 Da
Topological Polar Surface Area	37.300 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	186.000
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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