Methyl 2,3-Dihydroxybenzoate - ≥98% , CAS No.2411-83-8

CAS: 2411-83-8 Cat. No.: M158026 분자식: C₈H₈O₄ 분자량: 168.15 Beilstein Registry Number: 10(4)1416 EC 번호: 219-317-2

등급 & 순도 ≥98%

Synonyms

2,3-Dihydroxybenzoic Acid Methyl Ester | 2,3-Dihydroxy-benzoic acid methyl ester | SY003495 | AKOS006281632 | Methyl 2,3-dihydroxybenzoate | Methyl 2,3-dihydroxy-benzoate | DTXSID20178836 | FT-0728769 | dihydroxy benzoic acid methyl ester | Benzoic acid,3

Storage

Room temperature,Argon charged

Shipped In

Normal

사양

동의어

2,3-Dihydroxybenzoic Acid Methyl Ester | 2,3-Dihydroxy-benzoic acid methyl ester | SY003495 | AKOS006281632 | Methyl 2,3-dihydroxybenzoate | Methyl 2,3-dihydroxy-benzoate | DTXSID20178836 | FT-0728769 | dihydroxy benzoic acid methyl ester | Benzoic acid,3

사양 및 순도

≥98%

보관 조건

Room temperature,Argon charged

배송

Normal

순수함

≥98%

이름과 식별자

정식 스마일

COC(=O)C1=C(C(=CC=C1)O)O

IUPAC Name

methyl 2,3-dihydroxybenzoate

InChIKey

DOAJWTSNTNAEIY-UHFFFAOYSA-N

INCHI

1S/C8H8O4/c1-12-8(11)5-3-2-4-6(9)7(5)10/h2-4,9-10H,1H3

이성체 SMILES

COC(=O)C1=C(C(=CC=C1)O)O

분자량

168.15

Beilstein

10(4)1416

Reaxy-Rn

1637098

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1637098&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 분류 Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Benzoic acid esters
          • Level6 m-Hydroxybenzoic acid esters

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Benzoic acid esters
• Direct Parent: m-Hydroxybenzoic acid esters
• Alternative Parents: o-Hydroxybenzoic acid esters Salicylic acid and derivatives Catechols Benzoyl derivatives 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Methyl esters Monocarboxylic acids and derivatives Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: M-hydroxybenzoic acid ester - O-hydroxybenzoic acid ester - Salicylic acid or derivatives - Benzoyl - Catechol - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Vinylogous acid - Methyl ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Hydrocarbon derivative - Organooxygen compound - Organic oxide - Organic oxygen compound - Aromatic homomonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as m-hydroxybenzoic acid esters. These are benzoic acid esters where the benzene ring is meta-substituted with a hydroxy 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

작용 메커니즘

화학 및 물리적 특성

• 끓는점(°C): 96°C/3.5mmHg(lit.)
• 녹는점(°C): 81 °C
• 분자량: 168.150 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 168.042 Da
• Monoisotopic Mass: 168.042 Da
• Topological Polar Surface Area: 66.800 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 168.000
• 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