methyl 4-(bromomethyl)-2-chloro-benzoate - ≥97% , CAS No.143572-60-5

CAS: 143572-60-5 Cat. No.: M680042 Peso molecular: 263.51 Número EC: 835-564-4 PubChem CID: 22072833

GRADE & PURITY ≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: COC(=O)C1=C(C=C(C=C1)CBr)Cl
• IUPAC Name: methyl 4-(bromomethyl)-2-chlorobenzoate
• InChIKey: LGEMXFQDNNYNGQ-UHFFFAOYSA-N
• INCHI: 1S/C9H8BrClO2/c1-13-9(12)7-3-2-6(5-10)4-8(7)11/h2-4H,5H2,1H3
• Isómeros SMILES: COC(=O)C1=C(C=C(C=C1)CBr)Cl
• PubChem CID: 22072833
• Peso molecular: 263.51

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acid esters
• Alternative Parents: 2-halobenzoic acids and derivatives Benzyl bromides Benzoyl derivatives Chlorobenzenes Aryl chlorides Vinylogous halides Methyl esters Organooxygen compounds Organochlorides Organobromides Organic oxides Hydrocarbon derivatives Alkyl bromides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoate ester - Halobenzoic acid or derivatives - 2-halobenzoic acid or derivatives - Benzyl halide - Benzyl bromide - Benzoyl - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Vinylogous halide - Methyl ester - Carboxylic acid ester - Carboxylic acid derivative - Organohalogen compound - Organooxygen compound - Alkyl halide - Alkyl bromide - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organobromide - Organochloride - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
• 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: 263.510 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 261.94 Da
• Monoisotopic Mass: 261.94 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 186.000
• 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