4-Methoxyphthalic Acid - ≥98% , CAS No.1885-13-8

CAS: 1885-13-8 Cat. No.: M132041 Molecular Weight: 196.16 EC Number: 217-546-2

GRADE & PURITY ≥98%

Synonyms

DTXSID90172200 | AKOS000276865 | SCHEMBL383820 | FT-0633893 | 4-methoxybenzene-1,2-dicarboxylic acid | EINECS 217-546-2 | 1,2-Benzenedicarboxylic acid, 4-methoxy- | 4-Methoxyphthalic acid | 4-Methoxy-phthalic acid | 4-Methoxyphthalicacid | AM83154 | Z6004

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

DTXSID90172200 | AKOS000276865 | SCHEMBL383820 | FT-0633893 | 4-methoxybenzene-1, 2-dicarboxylic acid | EINECS 217-546-2 | 1, 2-Benzenedicarboxylic acid, 4-methoxy- | 4-Methoxyphthalic acid | 4-Methoxy-phthalic acid | 4-Methoxyphthalicacid | AM83154 | Z6004

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504754844
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504754844
• Canonical Smiles: COC1=CC(=C(C=C1)C(=O)O)C(=O)O
• IUPAC Name: 4-methoxyphthalic acid
• InChIKey: JKZSIEDAEHZAHQ-UHFFFAOYSA-N
• INCHI: 1S/C9H8O5/c1-14-5-2-3-6(8(10)11)7(4-5)9(12)13/h2-4H,1H3,(H,10,11)(H,12,13)
• Isomeric SMILES: COC1=CC(=C(C=C1)C(=O)O)C(=O)O
• Molecular Weight: 196.16
• Reaxy-Rn: 2212542
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2212542&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Methoxybenzoic acids and derivatives
          • Level6 P-methoxybenzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Methoxybenzoic acids and derivatives
• Direct Parent: P-methoxybenzoic acids and derivatives
• Alternative Parents: M-methoxybenzoic acids and derivatives Benzoic acids Phenoxy compounds Methoxybenzenes Benzoyl derivatives Anisoles Alkyl aryl ethers Dicarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: M-methoxybenzoic acid or derivatives - P-methoxybenzoic acid or derivatives - Benzoic acid - Anisole - Phenoxy compound - Benzoyl - Phenol ether - Methoxybenzene - Alkyl aryl ether - Dicarboxylic acid or derivatives - Ether - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as p-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 4 of the benzene ring is replaced by a methoxy 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

Chemical and Physical Properties

• Solubility: Solubility in Methanol
• Molecular Weight: 196.160 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 196.037 Da
• Monoisotopic Mass: 196.037 Da
• Topological Polar Surface Area: 83.800 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 237.000
• 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