α,α′-Dibromo-o-xylene - ≥97% , CAS No.91-13-4

CAS: 91-13-4 Cat. No.: D122697 Molecular Weight: 263.96 Beilstein Registry Number: 637159 EC Number: 202-042-7

GRADE & PURITY ≥97%

Synonyms

AC-16898 | o-Xylene, .alpha.,.alpha.'-dibromo- | 2-(BROMOMETHYL)BENZYL BROMIDE | alpha,alpha'-dibromoxylol | o-(Bromomethyl)benzyl bromide | SCHEMBL28289 | UNII-9FRJ55E5UL | Benzene,2-bis(bromomethyl)- | D0214 | .alpha.,.alpha. '-Dibromo-ortho-xylene | 1,

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

AC-16898 | o-Xylene, .alpha., .alpha.'-dibromo- | 2-(BROMOMETHYL)BENZYL BROMIDE | alpha, alpha'-dibromoxylol | o-(Bromomethyl)benzyl bromide | SCHEMBL28289 | UNII-9FRJ55E5UL | Benzene, 2-bis(bromomethyl)- | D0214 | .alpha., .alpha. '-Dibromo-ortho-xylene | 1,

Specifications & Purity

≥97%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C(=C1)CBr)CBr
• IUPAC Name: 1,2-bis(bromomethyl)benzene
• InChIKey: KGKAYWMGPDWLQZ-UHFFFAOYSA-N
• INCHI: 1S/C8H8Br2/c9-5-7-3-1-2-4-8(7)6-10/h1-4H,5-6H2
• Isomeric SMILES: C1=CC=C(C(=C1)CBr)CBr
• WGK Germany: 2
• UN Number: 3448
• Molecular Weight: 263.96
• Beilstein: 637159
• Reaxy-Rn: 637159
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=637159&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzyl halides
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzyl bromides
• Alternative Parents: Organobromides Hydrocarbon derivatives Alkyl bromides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzyl bromide - Hydrocarbon derivative - Organobromide - Organohalogen compound - Alkyl halide - Alkyl bromide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzyl bromides. These are organic compounds containing a benzene skeleton substituted with a bromomethyl group.
• 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

• Solubility: Solubility in toluene is almost transparent and ethanol. Insoluble in water.
• Sensitivity: light sensitive；Moisture sensitive
• Boil Point(°C): 140°C/20mmHg
• Melt Point(°C): 93°C
• Molecular Weight: 263.960 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 2
• Exact Mass: 263.897 Da
• Monoisotopic Mass: 261.899 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 81.300
• 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

References

1. Qingbin He, Yanjie Zhang, Haolong Li, Quan Chen.  (2020)  Rheological Properties of ABA-Type Copolymers Physically End-Cross-Linked by Polyoxometalate.  MACROMOLECULES,      [PMID:] [10.1021/acs.macromol.0c01817]

2. Du Qilong, Jiang Yuanguang, Fu Dandan, Yuan Kun, Nie Xuliang, Hou Dan, He Lu, Chen Jing, Wu Suqin, Xiong Wanming.  (2025)  Synthesis, Characterization, and Stability of Diimidazole Hexafluorophosphates: Correlation with Cation Structure.  TOPICS IN CATALYSIS,      [PMID:] [10.1007/s11244-025-02122-y]