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

CAS: 4316-23-8 Cat. No.: M158252 分子式: C₉H₈O₄ 分子量: 180.16 EC番号: 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

同義語

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

仕様と純度

≥98%

保管条件

Room temperature

入荷

Normal

純度

≥98%

名前と識別子

パブケム・シド

488182610

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/488182610

カノニカル・スマイル

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)

異性体SMILES

CC1=CC(=C(C=C1)C(=O)O)C(=O)O

分子量

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
    • 分類 Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: 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
• 説明: 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

作用メカニズム

化学的性質と物理的性質

• 溶解度: Soluble in water; Soluble in Methanol
• 融点（°C）: 147 °C
• 分子量: 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