Ethyl 5-chloro-2-methoxybenzoate , CAS No.68216-06-8

CAS: 68216-06-8 Cat. No.: E929679 분자식: C₁₀H₁₁ClO₃ 분자량: 214.640

Storage

Room temperature

Specifications

보관 조건

Room temperature

이름과 식별자

정식 스마일

CCOC(=O)C1=C(C=CC(=C1)Cl)OC

IUPAC Name

ethyl 5-chloro-2-methoxybenzoate

InChIKey

PYWOQQOGGYVMFM-UHFFFAOYSA-N

INCHI

1S/C10H11ClO3/c1-3-14-10(12)8-6-7(11)4-5-9(8)13-2/h4-6H,3H2,1-2H3

분자량

214.640

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 분류 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
• 분류: 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: Benzoic acid esters 3-halobenzoic acids and derivatives Phenoxy compounds Methoxybenzenes Benzoyl derivatives Anisoles Chlorobenzenes Alkyl aryl ethers Aryl chlorides Carboxylic acid esters Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: O-methoxybenzoic acid or derivatives - Benzoate ester - 3-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Methoxybenzene - Anisole - Phenol ether - Benzoyl - Phenoxy compound - Alkyl aryl ether - Halobenzene - Chlorobenzene - Aryl chloride - Aryl halide - Carboxylic acid ester - Carboxylic acid derivative - Ether - Organohalogen compound - Organochloride - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Organic oxide - Aromatic homomonocyclic compound
• 설명: 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

화학 및 물리적 특성

• 분자량: 214.640 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 214.04 Da
• Monoisotopic Mass: 214.04 Da
• Topological Polar Surface Area: 35.500 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 196.000
• 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