Methyl 4-bromo-2-(methylsulfonyl)benzoate - ≥97% , CAS No.773134-43-3

CAS: 773134-43-3 Cat. No.: M186554 Peso molecular: 293.1 Número EC: 801-840-8

GRADE & PURITY ≥97%

Synonyms

METHYL 4-BROMO-2-(METHYLSULFONYL)BENZOATE|773134-43-3|methyl 4-bromo-2-methylsulfonylbenzoate|MFCD06204242|methyl 4-bromo-2-methanesulfonylbenzoate|Methyl4-Bromo-2-(methylsulfonyl)benzoate|SCHEMBL1369472|OMTWUICAKUOXOV-UHFFFAOYSA-N|DTXSID001205681|AKOS015

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

METHYL 4-BROMO-2-(METHYLSULFONYL)BENZOATE | 773134-43-3 | methyl 4-bromo-2-methylsulfonylbenzoate | MFCD06204242 | methyl 4-bromo-2-methanesulfonylbenzoate | Methyl4-Bromo-2-(methylsulfonyl)benzoate | SCHEMBL1369472 | OMTWUICAKUOXOV-UHFFFAOYSA-N | DTXSID001205681 | AKOS015

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: COC(=O)C1=C(C=C(C=C1)Br)S(=O)(=O)C
• IUPAC Name: methyl 4-bromo-2-methylsulfonylbenzoate
• InChIKey: OMTWUICAKUOXOV-UHFFFAOYSA-N
• INCHI: 1S/C9H9BrO4S/c1-14-9(11)7-4-3-6(10)5-8(7)15(2,12)13/h3-5H,1-2H3
• Isómeros SMILES: COC(=O)C1=C(C=C(C=C1)Br)S(=O)(=O)C
• Peso molecular: 293.1
• Reaxy-Rn: 14610537
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14610537&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: 4-halobenzoic acids and derivatives Benzenesulfonyl compounds Benzoyl derivatives Bromobenzenes Aryl bromides Sulfones Methyl esters Organooxygen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoate ester - 4-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Benzenesulfonyl group - Benzoyl - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Sulfonyl - Sulfone - Methyl ester - Carboxylic acid ester - Carboxylic acid derivative - Organosulfur compound - Organooxygen compound - Organobromide - Organohalogen compound - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - 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: 293.140 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 291.94 Da
• Monoisotopic Mass: 291.94 Da
• Topological Polar Surface Area: 68.800 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 333.000
• 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