(2-Bromophenyl)urea - ≥98% , CAS No.13114-90-4

CAS: 13114-90-4 Cat. No.: B152705 Molecular Weight: 215.05 Beilstein Registry Number: 12(3)1419

GRADE & PURITY ≥98%

Synonyms

QXEDXIJDCOADGG-UHFFFAOYSA- | InChI=1/C7H7BrN2O/c8-5-3-1-2-4-6(5)10-7(9)11/h1-4H,(H3,9,10,11) | A2744 | N'-(2-bromo phenyl)urea | BS-4218 | (2-Bromophenyl)urea | 1-(2-bromophenyl)urea | Urea, N-(2-bromophenyl)- | EC 203-137-6 | SCHEMBL2050021 | FT-0611601

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

QXEDXIJDCOADGG-UHFFFAOYSA- | InChI=1/C7H7BrN2O/c8-5-3-1-2-4-6(5)10-7(9)11/h1-4H,(H3,9,10,11) | A2744 | N'-(2-bromo phenyl)urea | BS-4218 | (2-Bromophenyl)urea | 1-(2-bromophenyl)urea | Urea, N-(2-bromophenyl)- | EC 203-137-6 | SCHEMBL2050021 | FT-0611601

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504757182
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504757182
• Canonical Smiles: C1=CC=C(C(=C1)NC(=O)N)Br
• IUPAC Name: (2-bromophenyl)urea
• InChIKey: QXEDXIJDCOADGG-UHFFFAOYSA-N
• INCHI: 1S/C7H7BrN2O/c8-5-3-1-2-4-6(5)10-7(9)11/h1-4H,(H3,9,10,11)
• Isomeric SMILES: C1=CC=C(C(=C1)NC(=O)N)Br
• Molecular Weight: 215.05
• Beilstein: 12(3)1419
• Reaxy-Rn: 2718426
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2718426&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass N-phenylureas

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: N-phenylureas
• Intermediate Tree Nodes: Not available
• Direct Parent: N-phenylureas
• Alternative Parents: Bromobenzenes Aryl bromides Ureas Organopnictogen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: N-phenylurea - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Urea - Carbonic acid derivative - Organic nitrogen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-phenylureas. These are compounds containing a N-phenylurea moiety, which is structurally characterized by a phenyl group linked to one nitrogen atom of a urea group.
• 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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in Dimethylformamide
• Melt Point(°C): 202°C(lit.)
• Molecular Weight: 215.050 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 213.974 Da
• Monoisotopic Mass: 213.974 Da
• Topological Polar Surface Area: 55.100 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 151.000
• 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