7-Bromo-1H-benzo[d]imidazole - ≥97% , CAS No.83741-35-9

CAS: 83741-35-9 Cat. No.: B186835 Peso molecular: 197 Número EC: 639-410-5

GRADE & PURITY ≥97%

Synonyms

DTXSID20460142 | 4-bromo-1H-1,3-benzodiazole | 7-bromo-1h-benzimidazole | SB38937 | MFCD11973696 | SY024878 | EN300-115752 | 4-Bromo-1H-benzo[d]imidazole | 4-Bromo-1H-benzimidazole | BCP26500 | AM20041228 | FT-0647284 | J-514543 | 1H-Benzimidazole, 4-brom

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

DTXSID20460142 | 4-bromo-1H-1, 3-benzodiazole | 7-bromo-1h-benzimidazole | SB38937 | MFCD11973696 | SY024878 | EN300-115752 | 4-Bromo-1H-benzo[d]imidazole | 4-Bromo-1H-benzimidazole | BCP26500 | AM20041228 | FT-0647284 | J-514543 | 1H-Benzimidazole, 4-brom

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Pubchem Sid: 488197336
• Sonrisas canónicas: C1=CC2=C(C(=C1)Br)N=CN2
• IUPAC Name: 4-bromo-1H-benzimidazole
• InChIKey: MUQFMGBYYAOIJK-UHFFFAOYSA-N
• INCHI: 1S/C7H5BrN2/c8-5-2-1-3-6-7(5)10-4-9-6/h1-4H,(H,9,10)
• Isómeros SMILES: C1=CC2=C(C(=C1)Br)N=CN2
• Peso molecular: 197
• Reaxy-Rn: 3637
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3637&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzimidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzimidazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzimidazoles
• Alternative Parents: Benzenoids Aryl bromides Imidazoles Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzimidazole - Benzenoid - Aryl halide - Aryl bromide - Heteroaromatic compound - Imidazole - Azole - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Organobromide - Organohalogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds).
• 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

Propiedades químicas y físicas

• Peso molecular: 197.030 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 195.964 Da
• Monoisotopic Mass: 195.964 Da
• Topological Polar Surface Area: 28.700 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 129.000
• 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

Referencias

1. Liqing Xie, Huiting Liu, Shuaiyuan Han, Baohua Yue, Liuming Yan.  (2013)  Hydrogen Bond and Proton Transport in Acid–Base Complexes and Amphoteric Molecules by Density Functional Theory Calculations and 1H and 31P Nuclear Magnetic Resonance Spectroscopy.  JOURNAL OF PHYSICAL CHEMISTRY B,      [PMID:24266683] [10.1021/jp4094386]