4-Methoxybenzoic Anhydride - ≥97%(HPLC)(T) , CAS No.794-94-5

CAS: 794-94-5 Cat. No.: M157931 Molecular Weight: 286.28 Beilstein Registry Number: 10(4)394 EC Number: 212-345-6

GRADE & PURITY ≥97%(HPLC)(T)

Synonyms

4-Methoxy-benzoic acid 4-methoxy-benzoyl ester | p-Methoxybenzoic anhydride | 4-10-00-00394 (Beilstein Handbook Reference) | bis-(4-methoxybenzoic)-anhydride | p-Anisic acid anhydride | FS-4294 | Benzoic acid,4-methoxy-,1,1'-anhydride | BRN 0545712 | InCh

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

4-Methoxy-benzoic acid 4-methoxy-benzoyl ester | p-Methoxybenzoic anhydride | 4-10-00-00394 (Beilstein Handbook Reference) | bis-(4-methoxybenzoic)-anhydride | p-Anisic acid anhydride | FS-4294 | Benzoic acid, 4-methoxy-, 1, 1'-anhydride | BRN 0545712 | InCh

Specifications & Purity

≥97%(HPLC)(T)

Storage

Room temperature

Shipped In

Normal

Purity

≥97%(HPLC)(T)

Names and Identifiers

• Pubchem Sid: 504754464
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504754464
• Canonical Smiles: COC1=CC=C(C=C1)C(=O)OC(=O)C2=CC=C(C=C2)OC
• IUPAC Name: (4-methoxybenzoyl) 4-methoxybenzoate
• InChIKey: YGMHIBLUWGDWKP-UHFFFAOYSA-N
• INCHI: 1S/C16H14O5/c1-19-13-7-3-11(4-8-13)15(17)21-16(18)12-5-9-14(20-2)10-6-12/h3-10H,1-2H3
• Isomeric SMILES: COC1=CC=C(C=C1)C(=O)OC(=O)C2=CC=C(C=C2)OC
• RTECS: BZ5300000
• Molecular Weight: 286.28
• Beilstein: 10(4)394
• Reaxy-Rn: 545712
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=545712&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: Benzyloxycarbonyls Phenoxy compounds Methoxybenzenes Benzoyl derivatives Anisoles Alkyl aryl ethers Dicarboxylic acids and derivatives Carboxylic acid anhydrides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: P-methoxybenzoic acid or derivatives - Benzyloxycarbonyl - Anisole - Benzoyl - Phenoxy compound - Phenol ether - Methoxybenzene - Alkyl aryl ether - Dicarboxylic acid or derivatives - Carboxylic acid anhydride - Ether - Carboxylic acid derivative - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - 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

• Sensitivity: Moisture Sensitive
• Boil Point(°C): 310°C/10mmHg(lit.)
• Melt Point(°C): 98 °C
• Molecular Weight: 286.280 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 286.084 Da
• Monoisotopic Mass: 286.084 Da
• Topological Polar Surface Area: 61.800 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 318.000
• 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