2,5-Dimethoxybenzoic Acid - ≥98% , CAS No.2785-98-0

CAS: 2785-98-0 Cat. No.: D154633 分子式: C₉H₁₀O₄ 分子量: 182.18 Beilstein Registry Number: 10(3)1384 EC番号: 220-503-0

GRADE & PURITY ≥98%

Synonyms

2,5-Dimethoxybenzoic acid | 2,5-dimethoxy-benzoic acid | W-107089 | AKOS000112215 | InChI=1/C9H10O4/c1-12-6-3-4-8(13-2)7(5-6)9(10)11/h3-5H,1-2H3,(H,10,11 | SCHEMBL503802 | HY-W001936 | 1,4-Phenylenediisocyanate | Benzoic acid, 2,5-dimethoxy- | D1894 | F00

Storage

Room temperature

Shipped In

Normal

Specifications

同義語

2,5-Dimethoxybenzoic acid | 2,5-dimethoxy-benzoic acid | W-107089 | AKOS000112215 | InChI=1/C9H10O4/c1-12-6-3-4-8(13-2)7(5-6)9(10)11/h3-5H,1-2H3,(H,10,11 | SCHEMBL503802 | HY-W001936 | 1,4-Phenylenediisocyanate | Benzoic acid, 2,5-dimethoxy- | D1894 | F00

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: 528755573
• カノニカル・スマイル: COC1=CC(=C(C=C1)OC)C(=O)O
• IUPAC Name: 2,5-dimethoxybenzoic acid
• InChIKey: NYJBTJMNTNCTCP-UHFFFAOYSA-N
• INCHI: 1S/C9H10O4/c1-12-6-3-4-8(13-2)7(5-6)9(10)11/h3-5H,1-2H3,(H,10,11)
• 異性体SMILES: COC1=CC(=C(C=C1)OC)C(=O)O
• WGKドイツ: 3
• 分子量: 182.18
• Beilstein: 10(3)1384
• Reaxy-Rn: 2097993
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2097993&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 O-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: O-methoxybenzoic acids and derivatives
• Alternative Parents: M-methoxybenzoic acids and derivatives Dimethoxybenzenes Benzoic acids Phenoxy compounds Benzoyl derivatives Anisoles Alkyl aryl ethers Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: M-methoxybenzoic acid or derivatives - O-methoxybenzoic acid or derivatives - Dimethoxybenzene - P-dimethoxybenzene - Benzoic acid - Anisole - Phenoxy compound - Benzoyl - Phenol ether - Methoxybenzene - Alkyl aryl ether - Monocarboxylic acid or derivatives - Ether - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Organooxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as o-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 2 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

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作用メカニズム

化学的性質と物理的性質

• 融点（°C）: 75-79°C
• 分子量: 182.170 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 182.058 Da
• Monoisotopic Mass: 182.058 Da
• Topological Polar Surface Area: 55.800 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 180.000
• 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