5-Hydroxyisophthalic Acid - ≥98% , CAS No.618-83-7

CAS: 618-83-7 Cat. No.: H123715 Formula: C₈H₆O₅ Molecular Weight: 182.13 Beilstein Registry Number: 2693561 EC Number: 210-565-7

GRADE & PURITY ≥98%

Synonyms

QNVNLUSHGRBCLO-UHFFFAOYSA- | 95UD7B188K | 5-HIPA | Z104477544 | AC-11758 | W-105086 | 5-Hydoxyisophthalic acid | AKOS000120371 | EC 210-565-7 | EINECS 210-565-7 | NSC 302088 | SY006430 | EN300-20270 | 4-10-00-02098 (Beilstein Handbook Reference) | MFCD000

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

QNVNLUSHGRBCLO-UHFFFAOYSA- | 95UD7B188K | 5-HIPA | Z104477544 | AC-11758 | W-105086 | 5-Hydoxyisophthalic acid | AKOS000120371 | EC 210-565-7 | EINECS 210-565-7 | NSC 302088 | SY006430 | EN300-20270 | 4-10-00-02098 (Beilstein Handbook Reference) | MFCD000

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

Pubchem Sid

488184269

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488184269

Canonical Smiles

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

IUPAC Name

5-hydroxybenzene-1,3-dicarboxylic acid

InChIKey

QNVNLUSHGRBCLO-UHFFFAOYSA-N

INCHI

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

Isomeric SMILES

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

WGK Germany

2

RTECS

CZ4280000

Molecular Weight

182.13

Beilstein

2693561

Reaxy-Rn

2693561

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2693561&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Phthalic acid and derivatives
          • Level6 M-phthalic acid and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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: Hydroxybenzoic acid derivatives Benzoic acids Benzoyl derivatives 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Dicarboxylic acids and derivatives Carboxylic acids Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Meta_phthalic_acid - Hydroxybenzoic acid - Benzoic acid - Benzoyl - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Dicarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Description: 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

Chemical and Physical Properties

• x_melt_point_char: 298-302°C
• Molecular Weight: 182.130 g/mol
• XLogP3: 0.700
• 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: 203.000
• 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