Ethyl 2-chloro-6-hydroxybenzoate - ≥95% , CAS No.112270-06-1

CAS: 112270-06-1 Cat. No.: E179455 Fórmula: C₉H₉ClO₃ Peso molecular: 200.6

GRADE & PURITY ≥95%

Synonyms

AKOS015849952 | Benzoic acid, 2-chloro-6-hydroxy-, ethyl ester | SY107615 | SCHEMBL2339088 | 2-Chloro-6-hydroxy-benzoic acid ethyl ester | DTXSID30554142 | FS-2915 | AMY28948 | FT-0646862 | CYCLOOCTATETRAENEIRONTRICARBONYL | ETHYL 2-CHLORO-6-HYDROXYBENZOA

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

AKOS015849952 | Benzoic acid, 2-chloro-6-hydroxy-, ethyl ester | SY107615 | SCHEMBL2339088 | 2-Chloro-6-hydroxy-benzoic acid ethyl ester | DTXSID30554142 | FS-2915 | AMY28948 | FT-0646862 | CYCLOOCTATETRAENEIRONTRICARBONYL | ETHYL 2-CHLORO-6-HYDROXYBENZOA

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CCOC(=O)C1=C(C=CC=C1Cl)O
• IUPAC Name: ethyl 2-chloro-6-hydroxybenzoate
• InChIKey: ZTTKKVNUDLGBCI-UHFFFAOYSA-N
• INCHI: 1S/C9H9ClO3/c1-2-13-9(12)8-6(10)4-3-5-7(8)11/h3-5,11H,2H2,1H3
• Isómeros SMILES: CCOC(=O)C1=C(C=CC=C1Cl)O
• Peso molecular: 200.6
• Reaxy-Rn: 4988877
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4988877&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Benzoic acid esters
• Direct Parent: o-Hydroxybenzoic acid esters
• Alternative Parents: Salicylic acid and derivatives 2-halobenzoic acids and derivatives M-chlorophenols Benzoyl derivatives Chlorobenzenes 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Aryl chlorides Vinylogous halides Vinylogous acids Carboxylic acid esters Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: O-hydroxybenzoic acid ester - Halobenzoic acid or derivatives - 2-halobenzoic acid or derivatives - Salicylic acid or derivatives - Benzoyl - 3-halophenol - 3-chlorophenol - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Chlorobenzene - Halobenzene - Phenol - Aryl chloride - Aryl halide - Vinylogous acid - Vinylogous halide - Carboxylic acid ester - Carboxylic acid derivative - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organochloride - Organohalogen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as o-hydroxybenzoic acid esters. These are benzoic acid esters where the benzene ring is ortho-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

Propiedades químicas y físicas

• Peso molecular: 200.620 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 200.024 Da
• Monoisotopic Mass: 200.024 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 184.000
• 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