4-Hydroxyisophthalic Acid - ≥98%(HPLC)(T) , CAS No.636-46-4

CAS: 636-46-4 Cat. No.: H157025 Summenformel: C₈H₆O₅ Molekulargewicht: 182.13 Beilstein Registry Number: 10(3)2193 EG-Nummer: 211-258-0

GRADE & PURITY ≥98%(HPLC)(T)

Synonyms

STL557098 | W-203364 | 4-hydroxyisophtalic acid | NSC2445 | NSC-2445 | SALICYLIC ACID IMPURITY B [EP IMPURITY] | BRN 2211981 | 1,3-Benzenedicarboxylic acid, 4-hydroxy- | 4-hydroxyisophthalate | AKOS000121471 | 4-10-00-02091 (Beilstein Handbook Reference)

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyme

STL557098 | W-203364 | 4-hydroxyisophtalic acid | NSC2445 | NSC-2445 | SALICYLIC ACID IMPURITY B [EP IMPURITY] | BRN 2211981 | 1,3-Benzenedicarboxylic acid, 4-hydroxy- | 4-hydroxyisophthalate | AKOS000121471 | 4-10-00-02091 (Beilstein Handbook Reference)

Spezifikationen & Reinheit

≥98%(HPLC)(T)

Storage

Room temperature

Verschickt in

Normal

Aktionsart

ACTIVATOR

Reinheit

≥98%(HPLC)(T)

Namen und Kennungen

Pubchem Sid

488181679

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488181679

Kanonisches Lächeln

C1=CC(=C(C=C1C(=O)O)C(=O)O)O

IUPAC Name

4-hydroxybenzene-1,3-dicarboxylic acid

InChIKey

BCEQKAQCUWUNML-UHFFFAOYSA-N

INCHI

1S/C8H6O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H,(H,10,11)(H,12,13)

Isomere SMILES

C1=CC(=C(C=C1C(=O)O)C(=O)O)O

RTECS

NT2544000

Molekulargewicht

182.13

Beilstein

10(3)2193

Reaxy-Rn

2211981

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2211981&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 M-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: M-phthalic acid and derivatives
• Alternative Parents: Salicylic acids Benzoic acids Benzoyl derivatives 1-hydroxy-2-unsubstituted benzenoids Dicarboxylic acids and derivatives Vinylogous acids Carboxylic acids Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Meta_phthalic_acid - Salicylic acid - Salicylic acid or derivatives - Hydroxybenzoic acid - Benzoic acid - Benzoyl - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Dicarboxylic acid or derivatives - Vinylogous acid - Carboxylic acid derivative - Carboxylic acid - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as m-phthalic acid and derivatives. These are aromatic compounds containing a benzene ring bearing a carboxylic acid group at ring carbon atoms 1 and 2.
• 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: Very soluble in Alcohol,Ether
• Molekulargewicht: 182.130 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 182.022 Da
• Monoisotopic Mass: 182.022 Da
• Topological Polar Surface Area: 94.800 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 225.000
• 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, and how is it determined?

This product is supplied at ≥98% purity, determined by HPLC. Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

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

The CAS Number is 636-46-4, the molecular formula is C8H6O5, and the molecular weight is 182.13 g/mol. InChIKey BCEQKAQCUWUNML-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.