4-Methoxybenzoic acid - Melting point standard, used for This product is an analytical standard and used for melting point calibration. various applications , CAS No.100-09-4

CAS: 100-09-4 Cat. No.: M119543 分子式: C₈H₈O₃ 分子量: 152.15 Beilstein Registry Number: 508910 EC番号: 202-818-5

GRADE & PURITY Melting point standard

Synonyms

4-METHOXYBENZOIC ACID | p-Anisic acid | p-Methoxybenzoic acid | Draconic acid

Storage

Room temperature

Shipped In

Normal

概要

The melting point standard for p-anisic acid is 182-184℃, which can be used for the identification or purity determination of substances through conventional identification methods. Its melting point value is the average of 6 to 12 measurements obtained using a Büchi B-545 melting point apparatus, which has been calibrated using primary standard materials.

Features and Advantages: 

Melting point determined by thermodynamic analysis method 

Standard deviation up to ±0.3 °C

Specifications

同義語

4-METHOXYBENZOIC ACID | p-Anisic acid | p-Methoxybenzoic acid | Draconic acid

仕様と純度

Melting point standard

申し込み

This product is an analytical standard and used for melting point calibration.

保管条件

Room temperature

入荷

Normal

アクションタイプ

INHIBITOR

名前と識別子

パブケム・シド

504751357

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/504751357

カノニカル・スマイル

COC1=CC=C(C=C1)C(=O)O

IUPAC Name

4-methoxybenzoic acid

InChIKey

ZEYHEAKUIGZSGI-UHFFFAOYSA-N

INCHI

1S/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)

異性体SMILES

COC1=CC=C(C=C1)C(=O)O

WGKドイツ

1

RTECS

BZ4395000

分子量

152.15

Beilstein

508910

Reaxy-Rn

508910

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=508910&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 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
• 分類: 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: Benzoic acids Phenoxy compounds Methoxybenzenes Benzoyl derivatives Anisoles Alkyl aryl ethers Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: P-methoxybenzoic acid or derivatives - Benzoic acid - Anisole - Phenoxy compound - Benzoyl - Phenol ether - Methoxybenzene - Alkyl aryl ether - Monocarboxylic acid or derivatives - Ether - Carboxylic acid - Carboxylic acid derivative - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• 説明: 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: methoxybenzoic acid

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

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作用メカニズム

化学的性質と物理的性質

• 引火点（°C）: 185℃
• 沸点（°C）: 275-280°C
• 融点（°C）: 184°C
• 分子量: 152.150 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 152.047 Da
• Monoisotopic Mass: 152.047 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 136.000
• 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