1-Bromo-3,5-dimethoxybenzene - ≥98% , CAS No.20469-65-2

CAS: 20469-65-2 Cat. No.: B123683 Molecular Weight: 217.06 EC Number: 695-168-0

GRADE & PURITY ≥98%

Synonyms

EN300-101669 | MFCD06200685 | 1,3-Dimethoxy-5-bromobenzene | AM61400 | A4453 | bromo-3,5-dimethoxybenzene | J-013343 | benzene, 1-bromo-3,5-dimethoxy- | 1-bromo-3,5-dimethoxy benzene | 1-bromo-3,5-dimethyoxybenzene | HY-W007352 | 1-bromo-3,5-dimethoxybenz

Storage

Room temperature

Shipped In

Normal

Overview

1-Bromo-3,5-dimethoxybenzene can be synthesized by using 1,3-dimethoxybenzene via iridium-catalyzed arene borylation.

1-Bromo-3,5-dimethoxybenzene may be used to synthesize the following:

· bis-[di-(3,5-dimethoxyphenyl)methylcyclopentadienyl]titanium(IV)dichloride,{η5 - C5H4-CH-[C6H4-(OCH3)2]2)2TiCl2 which can be used as an anti-cancer drug and is obtained via a multistep reaction process

· 5-bromo-benzene-1,3-diol via demethylation with boron tribromide(BBr3)

· 1-bromo-3,5-dimethoxy-2-nitrobenzene via nitration reaction

Specifications

Synonyms

EN300-101669 | MFCD06200685 | 1, 3-Dimethoxy-5-bromobenzene | AM61400 | A4453 | bromo-3, 5-dimethoxybenzene | J-013343 | benzene, 1-bromo-3, 5-dimethoxy- | 1-bromo-3, 5-dimethoxy benzene | 1-bromo-3, 5-dimethyoxybenzene | HY-W007352 | 1-bromo-3, 5-dimethoxybenz

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488190884
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488190884
• Canonical Smiles: COC1=CC(=CC(=C1)Br)OC
• IUPAC Name: 1-bromo-3,5-dimethoxybenzene
• InChIKey: KRWRFIMBWRVMKE-UHFFFAOYSA-N
• INCHI: 1S/C8H9BrO2/c1-10-7-3-6(9)4-8(5-7)11-2/h3-5H,1-2H3
• Isomeric SMILES: COC1=CC(=CC(=C1)Br)OC
• WGK Germany: 3
• Molecular Weight: 217.06
• Reaxy-Rn: 2359696
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2359696&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Methoxybenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Dimethoxybenzenes
• Alternative Parents: Phenoxy compounds Anisoles Bromobenzenes Alkyl aryl ethers Aryl bromides Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: M-dimethoxybenzene - Dimethoxybenzene - Phenoxy compound - Anisole - Phenol ether - Alkyl aryl ether - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Ether - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Organobromide - Organohalogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups.
• 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: Soluble in methanol
• Melt Point(°C): 67°C
• Molecular Weight: 217.060 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 215.979 Da
• Monoisotopic Mass: 215.979 Da
• Topological Polar Surface Area: 18.500 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 107.000
• 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