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2-Iodo-5-methoxybenzoic acid - 97%, high purity , CAS No.54413-93-3

COA

Grade & Purity:

≥97%

Cas Number: 54413-93-3
Molecular Weight: 278.04
PubChem CID: 14489865
PubChem SID: 504767654

In stock

Item Number

I193855

Grouped product items
SKU	Size	Availability	Price
I193855-1g	1g	3	$11.90
I193855-5g	5g	2	$46.90
I193855-10g	10g	2	$72.90
I193855-25g	25g	2	$148.90
I193855-100g	100g	2	$490.90

Basic Description

Synonyms	2-IODO-5-METHOXYBENZOIC ACID \| 54413-93-3 \| MFCD00204590 \| 2-Iodo-5-methoxy-benzoic acid \| Benzoic acid, 2-iodo-5-methoxy- \| 2-IODO-5-METHOXYBENZOICACID \| 2-iodo-5-methoxy benzoic acid \| SCHEMBL1586234 \| DTXSID30560900 \| DASWULXFGZZRIC-UHFFFAOYSA-N \| AMY20747 \| AKOS015920233 \| C
Specifications & Purity	≥97%
Shipped In	Normal

Taxonomic Classification

Taxonomy Tree

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

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Benzoic acids and derivatives
Intermediate Tree Nodes	Methoxybenzoic acids and derivatives
Direct Parent	M-methoxybenzoic acids and derivatives
Alternative Parents	2-halobenzoic acids Halobenzoic acids Benzoic acids Phenoxy compounds 1-carboxy-2-haloaromatic compounds Methoxybenzenes Benzoyl derivatives Anisoles Iodobenzenes Alkyl aryl ethers Aryl iodides Vinylogous halides Monocarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Organoiodides
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	M-methoxybenzoic acid or derivatives - 2-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - 2-halobenzoic acid - Halobenzoic acid - Benzoic acid - Methoxybenzene - Anisole - 1-carboxy-2-haloaromatic compound - Phenol ether - Benzoyl - Phenoxy compound - Alkyl aryl ether - Iodobenzene - Halobenzene - Aryl halide - Aryl iodide - Vinylogous halide - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Organohalogen compound - Organoiodide - Organooxygen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as m-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 3 of the benzene ring is replaced by a methoxy group.
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	504767654
Pubchem Sid Url	https://pubchem.ncbi.nlm.nih.gov/substance/504767654
IUPAC Name	2-iodo-5-methoxybenzoic acid
INCHI	InChI=1S/C8H7IO3/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4H,1H3,(H,10,11)
InChIKey	DASWULXFGZZRIC-UHFFFAOYSA-N
Smiles	COC1=CC(=C(C=C1)I)C(=O)O
Isomeric SMILES	COC1=CC(=C(C=C1)I)C(=O)O
Molecular Weight	278.04
Reaxy-Rn	3252241
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3252241&ln=

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

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

Analytical Chart:

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6 results found

Lot Number	Certificate Type	Date	Item
L2406071	Certificate of Analysis	Jul 12, 2024	I193855
I2129103	Certificate of Analysis	Jul 12, 2024	I193855
I2129104	Certificate of Analysis	Jul 12, 2024	I193855
I2129105	Certificate of Analysis	Jul 12, 2024	I193855
I2129106	Certificate of Analysis	Jul 12, 2024	I193855
I2129107	Certificate of Analysis	Jul 12, 2024	I193855

Chemical and Physical Properties

Molecular Weight	278.040 g/mol
XLogP3	2.100
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	277.944 Da
Monoisotopic Mass	277.944 Da
Topological Polar Surface Area	46.500 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	172.000
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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