2-Bromo-4-methylphenol - ≥98%(GC) , CAS No.6627-55-0

CAS: 6627-55-0 Cat. No.: B124659 Fórmula: C₇H₇BrO Peso molecular: 187.04 Beilstein Registry Number: 6405 Número CE: 229-595-7

GRADE & PURITY ≥98%(GC)

Synonyms

DTXSID8074574 | p-Cresol, 2-bromo- (6CI,7CI,8CI); 2-Bromo-4-methylphenol; 2-Bromo-4-cresol; 2-Bromo-p-cresol; 3-Bromo-4-hydroxytoluene; NSC 60115 | p-CRESOL, 2-BROMO- | BB 0262339 | EINECS 229-595-7 | NSC 60115 | 2-Bromo-4-methylphenol, 96% | BRN 1859036

Storage

Room temperature,Argon charged

Shipped In

Normal

Visão geral

It is applied as a compound responsible for iodine off-flavor in wines.

Specifications

Sinónimos

DTXSID8074574 | p-Cresol, 2-bromo- (6CI,7CI,8CI); 2-Bromo-4-methylphenol; 2-Bromo-4-cresol; 2-Bromo-p-cresol; 3-Bromo-4-hydroxytoluene; NSC 60115 | p-CRESOL, 2-BROMO- | BB 0262339 | EINECS 229-595-7 | NSC 60115 | 2-Bromo-4-methylphenol, 96% | BRN 1859036

Especificações e pureza

≥98%(GC)

Condições de armazenamento de armazenamento

Room temperature,Argon charged

Enviado em

Normal

Pureza

≥98%(GC)

Nomes e identificadores

• Pubchem Sid: 488182804
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488182804
• Sorrisos canónicos: CC1=CC(=C(C=C1)O)Br
• IUPAC Name: 2-bromo-4-methylphenol
• InChIKey: MTIDYGLTAOZOGU-UHFFFAOYSA-N
• INCHI: 1S/C7H7BrO/c1-5-2-3-7(9)6(8)4-5/h2-4,9H,1H3
• SMILES isoméricas: CC1=CC(=C(C=C1)O)Br
• WGK Alemanha: 3
• RTECS: GO6868200
• Peso molecular: 187.04
• Beilstein: 6405
• Reaxy-Rn: 1859036
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1859036&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Phenols
      • Subclass Cresols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Phenols
• Subclass: Cresols
• Intermediate Tree Nodes: Not available
• Direct Parent: Para cresols
• Alternative Parents: O-bromophenols Toluenes Bromobenzenes 1-hydroxy-2-unsubstituted benzenoids Aryl bromides Organooxygen compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 2-halophenol - 2-bromophenol - P-cresol - Bromobenzene - Halobenzene - 1-hydroxy-2-unsubstituted benzenoid - Toluene - Aryl halide - Aryl bromide - Monocyclic benzene moiety - Organohalogen compound - Organic oxygen compound - Organobromide - Organooxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as para cresols. These are compounds containing a para cresol moiety, which consists of a benzene ring bearing one hydroxyl group at ring positions 1 and 4.
• 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

Propriedades químicas e físicas

• Solubilidade: Slightly soluble in water.
• Sensibilidade: air sensitive
• Índice de refração: 1.578
• Ponto de inflamação (°F): >110°C(230°F)
• Ponto de inflamação (°C): >110°C(230°F)
• Ponto de ebulição (°C): 213-214°C
• Ponto de fusão (°C): 16°C
• Peso molecular: 187.030 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 185.968 Da
• Monoisotopic Mass: 185.968 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 94.900
• 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