2-bromo-5-methyl-benzene-1，4-diol - ≥95% , CAS No.67289-05-8

CAS: 67289-05-8 Cat. No.: B769521 Peso molecular: 203.0333 Número EC: 666-237-2

GRADE & PURITY ≥95%

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Especificaciones y pureza

≥95%

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

≥95%

Nombres e identificadores

• Sonrisas canónicas: CC1=CC(=C(C=C1O)Br)O
• InChIKey: RYCDETQSXYAKQS-UHFFFAOYSA-N
• INCHI: 1S/C7H7BrO2/c1-4-2-7(10)5(8)3-6(4)9/h2-3,9-10H,1H3
• Isómeros SMILES: CC1=CC(=C(C=C1O)Br)O
• Peso molecular: 203.0333

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Phenols
      • Subclass 1,4-dihydroxy-2-halobenzenoids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Phenols
• Subclass: 1,4-dihydroxy-2-halobenzenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: 1,4-dihydroxy-2-halobenzenoids
• Alternative Parents: Ortho cresols O-bromophenols Meta cresols M-bromophenols Hydroquinones Toluenes Bromobenzenes 1-hydroxy-2-unsubstituted benzenoids Aryl bromides Organooxygen compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 1,4-dihydroxy-2-halobenzenoid - 3-halophenol - 2-halophenol - Hydroquinone - 3-bromophenol - M-cresol - 2-bromophenol - O-cresol - Halobenzene - Bromobenzene - Toluene - 1-hydroxy-2-unsubstituted benzenoid - Monocyclic benzene moiety - Aryl halide - Aryl bromide - Organohalogen compound - Organobromide - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 1,4-dihydroxy-2-halobenzenoids. These are aromatic compounds containing a 1,-2-dihydroxybenzene moiety, which carries an halogen atom at the ring 2-position.
• 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: 203.030 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 201.963 Da
• Monoisotopic Mass: 201.963 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 118.000
• 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