3-BROMO-1-BENZOFURAN - ≥97% , CAS No.59214-70-9

CAS: 59214-70-9 Cat. No.: B194097 Molecular Weight: 197.03 EC Number: 809-863-5

GRADE & PURITY ≥97%

Synonyms

AKOS003585189 | STK085851 | A832208 | ICJNAOJPUTYWNV-UHFFFAOYSA-N | 3-bromobenzofuran | J-511787 | MFCD01029425 | 3-bromo-1-benzofuran | SY004448 | AM804100 | SCHEMBL6008 | 3-bromanyl-1-benzofuran | AC-0812 | FT-0640590 | benzofuran, 3-bromo- | DTXSID3034

Storage

Protected from light,Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

AKOS003585189 | STK085851 | A832208 | ICJNAOJPUTYWNV-UHFFFAOYSA-N | 3-bromobenzofuran | J-511787 | MFCD01029425 | 3-bromo-1-benzofuran | SY004448 | AM804100 | SCHEMBL6008 | 3-bromanyl-1-benzofuran | AC-0812 | FT-0640590 | benzofuran, 3-bromo- | DTXSID3034

Specifications & Purity

≥97%

Storage

Protected from light, Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488190905
• Canonical Smiles: C1=CC=C2C(=C1)C(=CO2)Br
• IUPAC Name: 3-bromo-1-benzofuran
• InChIKey: ICJNAOJPUTYWNV-UHFFFAOYSA-N
• INCHI: 1S/C8H5BrO/c9-7-5-10-8-4-2-1-3-6(7)8/h1-5H
• Isomeric SMILES: C1=CC=C2C(=C1)C(=CO2)Br
• Molecular Weight: 197.03
• Reaxy-Rn: 114935
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=114935&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzofurans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzofurans
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzofurans
• Alternative Parents: Benzenoids Aryl bromides Heteroaromatic compounds Furans Oxacyclic compounds Organooxygen compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzofuran - Benzenoid - Aryl halide - Aryl bromide - Heteroaromatic compound - Furan - Oxacycle - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organobromide - Organohalogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom.
• 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
• Boil Point(°C): 110° C
• Melt Point(°C): 35-40° C
• Molecular Weight: 197.030 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 195.952 Da
• Monoisotopic Mass: 195.952 Da
• Topological Polar Surface Area: 13.100 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 126.000
• 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