2,5-Dimethylbromobenzene - ≥98% , CAS No.553-94-6

CAS: 553-94-6 Cat. No.: D107975 Molecular Weight: 185.06 Beilstein Registry Number: 5385 EC Number: 209-055-7

GRADE & PURITY ≥98%

Synonyms

AKOS000202444 | A8021 | 1,4-Dimethyl-2-bromobenzene | 2,5-Dimethylbromobenzene | EINECS 209-055-7 | NSC8051 | NSC-8051 | J-802069 | Bromo-p-xylene | Monobromo-p-Xylene | 2,5-Xylyl bromide | NSC 8051 | 2,5-Dimethylphenyl bromide | FT-0611610 | Q-101902 | 2

Storage

Protected from light,Room temperature

Shipped In

Normal

Overview

2-Bromo-1,4-dimethylbenzene was used in the synthesis of 2,5,2′,5′-tetrakismethylbiphenyl via Yamamoto coupling reaction. It was also used in the synthesis of cis-3,4-diphenyl-5,8-dimethylisocoumarins.

Specifications

Synonyms

AKOS000202444 | A8021 | 1, 4-Dimethyl-2-bromobenzene | 2, 5-Dimethylbromobenzene | EINECS 209-055-7 | NSC8051 | NSC-8051 | J-802069 | Bromo-p-xylene | Monobromo-p-Xylene | 2, 5-Xylyl bromide | NSC 8051 | 2, 5-Dimethylphenyl bromide | FT-0611610 | Q-101902 | 2

Specifications & Purity

≥98%

Storage

Protected from light, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488181263
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488181263
• Canonical Smiles: CC1=CC(=C(C=C1)C)Br
• IUPAC Name: 2-bromo-1,4-dimethylbenzene
• InChIKey: QXISTPDUYKNPLU-UHFFFAOYSA-N
• INCHI: 1S/C8H9Br/c1-6-3-4-7(2)8(9)5-6/h3-5H,1-2H3
• Isomeric SMILES: CC1=CC(=C(C=C1)C)Br
• WGK Germany: 3
• Molecular Weight: 185.06
• Beilstein: 5385
• Reaxy-Rn: 2040350
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2040350&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Xylenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Xylenes
• Intermediate Tree Nodes: Not available
• Direct Parent: p-Xylenes
• Alternative Parents: Bromobenzenes Aryl bromides Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: P-xylene - Halobenzene - Bromobenzene - Aryl halide - Aryl bromide - Hydrocarbon derivative - Organobromide - Organohalogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as p-xylenes. These are aromatic compounds that contain a p-xylene moiety, which is a monocyclic benzene carrying exactly two methyl groups at the 1- and 4-positions.
• 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

Chemical and Physical Properties

• Sensitivity: Light sensitive.
• Freezing Point(°C): 7 °C
• Refractive Index: 1.55
• Flash Point(°F): 174.2 °F
• Flash Point(°C): 79 °C
• Boil Point(°C): 199-201°C
• Melt Point(°C): 9-10°C
• Molecular Weight: 185.060 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 183.989 Da
• Monoisotopic Mass: 183.989 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 90.600
• 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