2-(4-Bromophenyl)-2-methylpropanoic acid - ≥96% , CAS No.32454-35-6

CAS: 32454-35-6 Cat. No.: B183691 Peso molecular: 243.1 Número EC: 696-555-7

GRADE & PURITY ≥96%

Synonyms

J-509916 | DTXSID70448899 | EC 696-555-7 | B6202 | SCHEMBL897098 | BCP14118 | 2-(4-Bromophenyl)-2,2'-dimethylacetic Acid | 2-(4-bromophenyl)-2,2-dimethylacetic acid | TS-03377 | 2-(4-bromophenyl)-2-methylpropionic acid, AldrichCPR | 2-(4-bromo-phenyl)-2-m

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

J-509916 | DTXSID70448899 | EC 696-555-7 | B6202 | SCHEMBL897098 | BCP14118 | 2-(4-Bromophenyl)-2, 2'-dimethylacetic Acid | 2-(4-bromophenyl)-2, 2-dimethylacetic acid | TS-03377 | 2-(4-bromophenyl)-2-methylpropionic acid, AldrichCPR | 2-(4-bromo-phenyl)-2-m

Especificaciones y pureza

≥96%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥96%

Nombres e identificadores

• Pubchem Sid: 488196945
• Sonrisas canónicas: CC(C)(C1=CC=C(C=C1)Br)C(=O)O
• IUPAC Name: 2-(4-bromophenyl)-2-methylpropanoic acid
• InChIKey: AKVOQXBQLXOEEF-UHFFFAOYSA-N
• INCHI: 1S/C10H11BrO2/c1-10(2,9(12)13)7-3-5-8(11)6-4-7/h3-6H,1-2H3,(H,12,13)
• Isómeros SMILES: CC(C)(C1=CC=C(C=C1)Br)C(=O)O
• Peso molecular: 243.1
• Reaxy-Rn: 2444899
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2444899&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Phenylpropanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpropanes
• Alternative Parents: Bromobenzenes Aryl bromides Monocarboxylic acids and derivatives Carboxylic acids Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylpropane - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organooxygen compound - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organohalogen compound - Organobromide - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.
• 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

• Punto de fusión (°C): 125 °C
• Peso molecular: 243.100 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 241.994 Da
• Monoisotopic Mass: 241.994 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 193.000
• 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