Methyl 5-bromo-4-chloro-2-fluorobenzoate - ≥98% , CAS No.951884-02-9

CAS: 951884-02-9 Cat. No.: M188582 Peso molecular: 267.5

GRADE & PURITY ≥98%

Synonyms

AKOS015833974 | Methyl 5-bromo-4-chloro-2-fluorobenzoate, AldrichCPR | MFCD09800902 | BS-24843 | D76535 | METHYL5-BROMO-4-CHLORO-2-FLUOROBENZOATE | CCCDFCRHGYGKGP-UHFFFAOYSA-N | SCHEMBL3337570 | 4-Anisidine-2,5-disulfonicacid | Methyl 5-bromo-4-chloro-2-f

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

AKOS015833974 | Methyl 5-bromo-4-chloro-2-fluorobenzoate, AldrichCPR | MFCD09800902 | BS-24843 | D76535 | METHYL5-BROMO-4-CHLORO-2-FLUOROBENZOATE | CCCDFCRHGYGKGP-UHFFFAOYSA-N | SCHEMBL3337570 | 4-Anisidine-2, 5-disulfonicacid | Methyl 5-bromo-4-chloro-2-f

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=C1F)Cl)Br
• IUPAC Name: methyl 5-bromo-4-chloro-2-fluorobenzoate
• InChIKey: CCCDFCRHGYGKGP-UHFFFAOYSA-N
• INCHI: 1S/C8H5BrClFO2/c1-13-8(12)4-2-5(9)6(10)3-7(4)11/h2-3H,1H3
• Isómeros SMILES: COC(=O)C1=CC(=C(C=C1F)Cl)Br
• Peso molecular: 267.5
• Reaxy-Rn: 18643514
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=18643514&ln=

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 3-halobenzoic acids and derivatives 4-halobenzoic acids and derivatives Benzoyl derivatives Bromobenzenes Chlorobenzenes Fluorobenzenes Aryl bromides Aryl chlorides Aryl fluorides Vinylogous halides Methyl esters Organobromides Organochlorides Organofluorides Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoate ester - 2-halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - 4-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Benzoyl - Bromobenzene - Halobenzene - Fluorobenzene - Chlorobenzene - Aryl bromide - Aryl chloride - Aryl fluoride - Aryl halide - Vinylogous halide - Methyl ester - Carboxylic acid ester - Carboxylic acid derivative - Hydrocarbon derivative - Organohalogen compound - Organobromide - Organic oxygen compound - Organochloride - Organofluoride - Organooxygen compound - Organic oxide - 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: 267.480 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 265.915 Da
• Monoisotopic Mass: 265.915 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 203.000
• 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