4-Bromo-2-chloro-1-methoxybenzene - ≥97% , CAS No.50638-47-6

CAS: 50638-47-6 Cat. No.: B357163 Molecular Weight: 221.48 EC Number: 256-672-2

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488194162
• Canonical Smiles: COC1=C(C=C(C=C1)Br)Cl
• IUPAC Name: 4-bromo-2-chloro-1-methoxybenzene
• InChIKey: FPIQNBOUYZLESW-UHFFFAOYSA-N
• INCHI: 1S/C7H6BrClO/c1-10-7-3-2-5(8)4-6(7)9/h2-4H,1H3
• Isomeric SMILES: COC1=C(C=C(C=C1)Br)Cl
• Molecular Weight: 221.48
• Reaxy-Rn: 3047282
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3047282&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenol ethers
      • Subclass Anisoles

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenol ethers
• Subclass: Anisoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Anisoles
• Alternative Parents: Phenoxy compounds Methoxybenzenes Chlorobenzenes Bromobenzenes Alkyl aryl ethers Aryl chlorides Aryl bromides Organochlorides Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Anisole - Methoxybenzene - Alkyl aryl ether - Halobenzene - Bromobenzene - Chlorobenzene - Aryl bromide - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Ether - Organohalogen compound - Organobromide - Organochloride - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.
• 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

• Molecular Weight: 221.480 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 219.929 Da
• Monoisotopic Mass: 219.929 Da
• Topological Polar Surface Area: 9.200 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 110.000
• 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