Methyl 4-chloro-3-hydroxybenzoate - ≥98% , CAS No.166272-81-7

CAS: 166272-81-7 Cat. No.: M191397 Peso molecular: 186.59

GRADE & PURITY ≥98%

Synonyms

FS-3726 | FT-0709607 | MFCD11505968 | Benzoic acid, 4-chloro-3-hydroxy-, methyl ester | Methyl 4-chloro-3-hydroxybenzoate | Methyl 4-chloro-3-hydroxy-benzoate | SCHEMBL560243 | A882338 | AKOS006325459 | SY023753 | AB64117 | JTYWGSFSTNIJTA-UHFFFAOYSA-N | 4

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

FS-3726 | FT-0709607 | MFCD11505968 | Benzoic acid, 4-chloro-3-hydroxy-, methyl ester | Methyl 4-chloro-3-hydroxybenzoate | Methyl 4-chloro-3-hydroxy-benzoate | SCHEMBL560243 | A882338 | AKOS006325459 | SY023753 | AB64117 | JTYWGSFSTNIJTA-UHFFFAOYSA-N | 4

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: COC(=O)C1=CC(=C(C=C1)Cl)O
• IUPAC Name: methyl 4-chloro-3-hydroxybenzoate
• InChIKey: JTYWGSFSTNIJTA-UHFFFAOYSA-N
• INCHI: 1S/C8H7ClO3/c1-12-8(11)5-2-3-6(9)7(10)4-5/h2-4,10H,1H3
• Isómeros SMILES: COC(=O)C1=CC(=C(C=C1)Cl)O
• Peso molecular: 186.59
• Reaxy-Rn: 7127815
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7127815&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 m-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: m-Hydroxybenzoic acid esters
• Alternative Parents: 4-halobenzoic acids and derivatives O-chlorophenols Benzoyl derivatives Chlorobenzenes 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Aryl chlorides Methyl esters Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: M-hydroxybenzoic acid ester - Halobenzoic acid or derivatives - 4-halobenzoic acid or derivatives - Benzoyl - 2-halophenol - 2-chlorophenol - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Methyl ester - Carboxylic acid ester - Carboxylic acid derivative - Organochloride - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organohalogen compound - Aromatic homomonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 186.590 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 186.008 Da
• Monoisotopic Mass: 186.008 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 172.000
• 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