2-methoxyterephthalic acid - ≥96% , CAS No.5156-00-3

CAS: 5156-00-3 Cat. No.: M419369 Summenformel: C₉H₈O₅ Molekulargewicht: 196.16

GRADE & PURITY ≥96%

Synonyms

AMY28092 | AKOS022645223 | AS-58855 | NSC137168 | NSC-137168 | 2-methoxybenzene-1,4-dicarboxylic acid | 2-methoxyterephthalic acid | DTXSID80300479 | MFCD20638219 | 2-methoxyterephthalicacid | methoxyterephthalic acid | W17040 | SCHEMBL966378 | 1,4-Benzen

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyme

AMY28092 | AKOS022645223 | AS-58855 | NSC137168 | NSC-137168 | 2-methoxybenzene-1,4-dicarboxylic acid | 2-methoxyterephthalic acid | DTXSID80300479 | MFCD20638219 | 2-methoxyterephthalicacid | methoxyterephthalic acid | W17040 | SCHEMBL966378 | 1,4-Benzen

Spezifikationen & Reinheit

≥96%

Storage

Store at 2-8°C

Verschickt in

Wet ice

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

Reinheit

≥96%

Namen und Kennungen

Pubchem Sid

504758299

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504758299

Kanonisches Lächeln

COC1=C(C=CC(=C1)C(=O)O)C(=O)O

IUPAC Name

2-methoxyterephthalic acid

InChIKey

VQBBXLZPRXHYBO-UHFFFAOYSA-N

INCHI

1S/C9H8O5/c1-14-7-4-5(8(10)11)2-3-6(7)9(12)13/h2-4H,1H3,(H,10,11)(H,12,13)

Isomere SMILES

COC1=C(C=CC(=C1)C(=O)O)C(=O)O

Molekulargewicht

196.16

Reaxy-Rn

2110030

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2110030&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Ebene5 Phthalic acid and derivatives
          • Ebene6 P-phthalic acid and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Phthalic acid and derivatives
• Direct Parent: P-phthalic acid and derivatives
• Alternative Parents: O-methoxybenzoic acids and derivatives M-methoxybenzoic acids and derivatives Benzoic acids Phenoxy compounds Methoxybenzenes Benzoyl derivatives Anisoles Alkyl aryl ethers Dicarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Para_phthalic_acid - M-methoxybenzoic acid or derivatives - O-methoxybenzoic acid or derivatives - Benzoic acid - Anisole - Phenoxy compound - Benzoyl - Phenol ether - Methoxybenzene - Alkyl aryl ether - Dicarboxylic acid or derivatives - Ether - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Organooxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as p-phthalic acid and derivatives. These are compounds containing a benzene ring bearing a carboxylic acid group at ring carbon atoms 1 and 4.
• 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

• Molekulargewicht: 196.160 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 196.037 Da
• Monoisotopic Mass: 196.037 Da
• Topological Polar Surface Area: 83.800 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 237.000
• 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 ≥96% 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 5156-00-3, the molecular formula is C9H8O5, and the molecular weight is 196.16 g/mol. InChIKey VQBBXLZPRXHYBO-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.