3-Hydroxy-4-iodobenzoic acid methyl ester - ≥98% , CAS No.157942-12-6

CAS: 157942-12-6 Cat. No.: M181795 Summenformel: C₈H₇IO₃ Molekulargewicht: 278 EG-Nummer: 829-396-0

GRADE & PURITY ≥98%

Synonyms

MLS001332522 | AMY10147 | LXCQVWRESZDFGW-UHFFFAOYSA-N | AC-25708 | SCHEMBL976862 | methyl 3-hydroxy-4-iodo-benzoate;Methyl 3-hydroxy-4-iodobenzoate | SY110541 | DTXSID10439009 | methyl 3-hydroxy-4-iodobenzoate | Methyl 3-hydroxy-4-iodo-benzoate | methyl 3

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyme

MLS001332522 | AMY10147 | LXCQVWRESZDFGW-UHFFFAOYSA-N | AC-25708 | SCHEMBL976862 | methyl 3-hydroxy-4-iodo-benzoate;Methyl 3-hydroxy-4-iodobenzoate | SY110541 | DTXSID10439009 | methyl 3-hydroxy-4-iodobenzoate | Methyl 3-hydroxy-4-iodo-benzoate | methyl 3

Spezifikationen & Reinheit

≥98%

Storage

Store at 2-8°C

Verschickt in

Wet ice

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Reinheit

≥98%

Namen und Kennungen

• Pubchem Sid: 504765431
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504765431
• Kanonisches Lächeln: COC(=O)C1=CC(=C(C=C1)I)O
• IUPAC Name: methyl 3-hydroxy-4-iodobenzoate
• InChIKey: LXCQVWRESZDFGW-UHFFFAOYSA-N
• INCHI: 1S/C8H7IO3/c1-12-8(11)5-2-3-6(9)7(10)4-5/h2-4,10H,1H3
• Isomere SMILES: COC(=O)C1=CC(=C(C=C1)I)O
• Molekulargewicht: 278
• Reaxy-Rn: 7289690
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7289690&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Ebene5 Benzoic acid esters
          • Ebene6 m-Hydroxybenzoic acid esters

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Benzoic acid esters
• Direct Parent: m-Hydroxybenzoic acid esters
• Alternative Parents: 4-halobenzoic acids and derivatives O-iodophenols Benzoyl derivatives Iodobenzenes 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Aryl iodides Methyl esters Monocarboxylic acids and derivatives Organooxygen compounds Organoiodides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: M-hydroxybenzoic acid ester - 4-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - 2-halophenol - 2-iodophenol - Benzoyl - 1-hydroxy-4-unsubstituted benzenoid - Iodobenzene - 1-hydroxy-2-unsubstituted benzenoid - Halobenzene - Phenol - Aryl halide - Aryl iodide - Methyl ester - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organic oxygen compound - Organohalogen compound - Organoiodide - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as m-hydroxybenzoic acid esters. These are benzoic acid esters where the benzene ring is meta-substituted with a hydroxy group.
• External Descriptors: Not available

Data sources

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

Chemische und physikalische Eigenschaften

• Löslichkeit: Slightly soluble in water.
• Empfindlichkeit: Light sensitive
• Molekulargewicht: 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 Ų
• 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

Häufig gestellte Fragen

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at 2–8 °C. Refrigerated storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships chilled on wet ice. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 157942-12-6, the molecular formula is C8H7IO3, and the molecular weight is 278 g/mol. InChIKey LXCQVWRESZDFGW-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.