6-Bromo-1-methyl-1H-benzo[d]imidazol-2(3H)-one - ≥95% , CAS No.305790-48-1

CAS: 305790-48-1 Cat. No.: B588651 Molecular Weight: 227.06 EC Number: 839-001-3

GRADE & PURITY ≥95%

Synonyms

6-Bromo-1-methyl-1,3-dihydro-2H-benzo[d]imidazol-2-one | 1-methyl-6-bromo-1,3-dihydro-benzoimidazol-2-one | 6-Bromo-1-methyl-1H-benzo[d]imidazol-2(3H)-one | CCG-339958 | MFCD09759338 | SCHEMBL1519715 | 6-bromo-1-methyl-1,3-dihydro-2H-benzimidazol-2-one |

Storage

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

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

6-Bromo-1-methyl-1, 3-dihydro-2H-benzo[d]imidazol-2-one | 1-methyl-6-bromo-1, 3-dihydro-benzoimidazol-2-one | 6-Bromo-1-methyl-1H-benzo[d]imidazol-2(3H)-one | CCG-339958 | MFCD09759338 | SCHEMBL1519715 | 6-bromo-1-methyl-1, 3-dihydro-2H-benzimidazol-2-one |

Specifications & Purity

≥95%

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

≥95%

Names and Identifiers

• Canonical Smiles: CN1C2=C(C=CC(=C2)Br)NC1=O
• IUPAC Name: 5-bromo-3-methyl-1H-benzimidazol-2-one
• InChIKey: WQXHBMNNVRGWHF-UHFFFAOYSA-N
• INCHI: 1S/C8H7BrN2O/c1-11-7-4-5(9)2-3-6(7)10-8(11)12/h2-4H,1H3,(H,10,12)
• Isomeric SMILES: CN1C2=C(C=CC(=C2)Br)NC1=O
• Molecular Weight: 227.06
• Reaxy-Rn: 8976742
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8976742&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzimidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzimidazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzimidazoles
• Alternative Parents: N-substituted imidazoles Benzenoids Aryl bromides Heteroaromatic compounds Ureas Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzimidazole - Aryl bromide - Aryl halide - Benzenoid - N-substituted imidazole - Azole - Heteroaromatic compound - Imidazole - Urea - Azacycle - Organobromide - Organohalogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: 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

Chemical and Physical Properties

• Sensitivity: light sensitive
• Molecular Weight: 227.060 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 225.974 Da
• Monoisotopic Mass: 225.974 Da
• Topological Polar Surface Area: 32.299 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 209.000
• 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