4-Methylphthalic Acid - ≥98% , CAS No.4316-23-8

CAS: 4316-23-8 Cat. No.: M158252 Formule: C₉H₈O₄ Poids moléculaire: 180.16 Numéro CE: 224-333-8

GRADE & PURITY ≥98%

Synonyms

4-Methylphthalic acid, 99% | UNII-RDR8D8Q6WG | 4-METHYL PHTHALIC ACID | 4-Methyl-o-phthalate | KAY | H11299 | SY052171 | Phthalic acid, 4-methyl- | 4-METHYLPHTHALIC ACID | 4-Methyl-phthalic acid | M0560 | 4-methylbenzene-1,2-dicarboxylic acid | MFCD000419

Storage

Room temperature

Shipped In

Normal

Specifications

Synonymes

4-Methylphthalic acid, 99% | UNII-RDR8D8Q6WG | 4-METHYL PHTHALIC ACID | 4-Methyl-o-phthalate | KAY | H11299 | SY052171 | Phthalic acid, 4-methyl- | 4-METHYLPHTHALIC ACID | 4-Methyl-phthalic acid | M0560 | 4-methylbenzene-1,2-dicarboxylic acid | MFCD000419

Spécifications et pureté

≥98%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥98%

Noms et identifiants

• Pubchem Sid: 488182610
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488182610
• Sourires canoniques: CC1=CC(=C(C=C1)C(=O)O)C(=O)O
• IUPAC Name: 4-methylphthalic acid
• InChIKey: CWJJAFQCTXFSTA-UHFFFAOYSA-N
• INCHI: 1S/C9H8O4/c1-5-2-3-6(8(10)11)7(4-5)9(12)13/h2-4H,1H3,(H,10,11)(H,12,13)
• Isomères SMILES: CC1=CC(=C(C=C1)C(=O)O)C(=O)O
• Poids moléculaire: 180.16
• Reaxy-Rn: 1911083
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1911083&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: Benzoic acids
• Alternative Parents: Benzoyl derivatives Toluenes Dicarboxylic acids and derivatives Carboxylic acids Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoic acid - Benzoyl - Toluene - 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 benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl 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

Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: Soluble in water; Soluble in Methanol
• Point de fusion (°C): 147 °C
• Poids moléculaire: 180.160 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 180.042 Da
• Monoisotopic Mass: 180.042 Da
• Topological Polar Surface Area: 74.600 Ų
• Heavy Atom Count: 13
• 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