3-Bromo-4-(1H-imidazol-1-yl)benzaldehyde - ≥97% , CAS No.861932-08-3

CAS: 861932-08-3 Cat. No.: B187214 Molecular Weight: 251.1

GRADE & PURITY ≥97%

Synonyms

DS-16594 | 3-Bromo-4-(1-imidazolyl)benzaldehyde | EN300-1292529 | DTXSID50700189 | SCHEMBL1610383 | FT-0712064 | SY004869 | 3-Bromo-4-(1H-imidazol-1-yl)benzaldehyde, AldrichCPR | MWRSHCXIXJNGGF-UHFFFAOYSA-N | AKOS015950495 | Benzaldehyde,3-bromo-4-(1H-imi

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

DS-16594 | 3-Bromo-4-(1-imidazolyl)benzaldehyde | EN300-1292529 | DTXSID50700189 | SCHEMBL1610383 | FT-0712064 | SY004869 | 3-Bromo-4-(1H-imidazol-1-yl)benzaldehyde, AldrichCPR | MWRSHCXIXJNGGF-UHFFFAOYSA-N | AKOS015950495 | Benzaldehyde, 3-bromo-4-(1H-imi

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

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

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504771248
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504771248
• Canonical Smiles: C1=CC(=C(C=C1C=O)Br)N2C=CN=C2
• IUPAC Name: 3-bromo-4-imidazol-1-ylbenzaldehyde
• InChIKey: MWRSHCXIXJNGGF-UHFFFAOYSA-N
• INCHI: 1S/C10H7BrN2O/c11-9-5-8(6-14)1-2-10(9)13-4-3-12-7-13/h1-7H
• Isomeric SMILES: C1=CC(=C(C=C1C=O)Br)N2C=CN=C2
• Molecular Weight: 251.1
• Reaxy-Rn: 38295118
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=38295118&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Imidazoles
        • Level5 Substituted imidazoles
          • Level6 Phenylimidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Imidazoles
• Intermediate Tree Nodes: Substituted imidazoles
• Direct Parent: Phenylimidazoles
• Alternative Parents: Benzoyl derivatives Benzaldehydes Bromobenzenes N-substituted imidazoles Aryl bromides Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1-phenylimidazole - Benzaldehyde - Benzoyl - Bromobenzene - Halobenzene - Aryl-aldehyde - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Benzenoid - N-substituted imidazole - Heteroaromatic compound - Azacycle - Organobromide - Organohalogen compound - Organooxygen compound - Aldehyde - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylimidazoles. These are polycyclic aromatic compounds containing a benzene ring linked to an imidazole ring through a CC or CN bond.
• 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: Air sensitive
• Molecular Weight: 251.080 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 249.974 Da
• Monoisotopic Mass: 249.974 Da
• Topological Polar Surface Area: 34.900 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 212.000
• 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