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

CAS: 4316-23-8 Cat. No.: M158252 Fórmula: C₉H₈O₄ Peso molecular: 180.16 Número 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

Sinónimos

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

Especificações e pureza

≥98%

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Pureza

≥98%

Nomes e identificadores

• Pubchem Sid: 488182610
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488182610
• Sorrisos canónicos: 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)
• SMILES isoméricas: CC1=CC(=C(C=C1)C(=O)O)C(=O)O
• Peso molecular: 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
• Descrição: 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

Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: Soluble in water; Soluble in Methanol
• Ponto de fusão (°C): 147 °C
• Peso molecular: 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