3,6-Dihydroxyphthalic acid - ≥97% , CAS No.3786-46-7

CAS: 3786-46-7 Cat. No.: D170010 Formula: C₈H₆O₆ Peso molecolare: 198.13 Numero EC: 659-996-6

GRADE & PURITY ≥97%

Synonyms

DS-15140 | NSC382138 | NSC-382138 | F2147-5234 | F30200 | AKOS015890718 | MFCD00096284 | SCHEMBL2971000 | 3,6-dihydroxyphthalic acid | 3,6-DIHYDROXYPHTHALICACID | DTXSID30321816 | FT-0692027

Storage

Room temperature

Shipped In

Normal

Specifications

Sinonimi

DS-15140 | NSC382138 | NSC-382138 | F2147-5234 | F30200 | AKOS015890718 | MFCD00096284 | SCHEMBL2971000 | 3,6-dihydroxyphthalic acid | 3,6-DIHYDROXYPHTHALICACID | DTXSID30321816 | FT-0692027

Specifiche e purezza

≥97%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥97%

Nomi e identificatori

• Pubchem Sid: 504758521
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504758521
• Sorrisi canonici: C1=CC(=C(C(=C1O)C(=O)O)C(=O)O)O
• IUPAC Name: 3,6-dihydroxyphthalic acid
• InChIKey: UDKMUSGWGWZJBZ-UHFFFAOYSA-N
• INCHI: 1S/C8H6O6/c9-3-1-2-4(10)6(8(13)14)5(3)7(11)12/h1-2,9-10H,(H,11,12)(H,13,14)
• Isomeri SMILES: C1=CC(=C(C(=C1O)C(=O)O)C(=O)O)O
• Peso molecolare: 198.13
• Reaxy-Rn: 2649428
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2649428&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Hydroxybenzoic acid derivatives
• Alternative Parents: Salicylic acids Benzoic acids Hydroquinones Benzoyl derivatives 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Carboxylic acids Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Dihydroxybenzoic acid - Salicylic acid - Salicylic acid or derivatives - Hydroxybenzoic acid - Benzoic acid - Benzoyl - Hydroquinone - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Vinylogous acid - Carboxylic acid derivative - Carboxylic acid - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as hydroxybenzoic acid derivatives. These are compounds containing a hydroxybenzoic acid (or a derivative), which is a benzene ring bearing a carboxyl and a hydroxyl groups.
• 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

Proprietà chimiche e fisiche

• Peso molecolare: 198.130 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 198.016 Da
• Monoisotopic Mass: 198.016 Da
• Topological Polar Surface Area: 115.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 224.000
• 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

Domande frequenti

What is the purity of this product?

This product is supplied at ≥97% purity (chemical assay). 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 3786-46-7, the molecular formula is C8H6O6, and the molecular weight is 198.13 g/mol. InChIKey UDKMUSGWGWZJBZ-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.