N-(Furan-2-ylmethyl) 4-bromobenzamide - ≥98% , CAS No.312587-75-0

CAS: 312587-75-0 Cat. No.: N183601 Molecular Weight: 280.1

GRADE & PURITY ≥98%

Synonyms

MFCD00451751 | {[(4-Bromobenzoyl)amino]methyl}furan | AKOS000168198 | Z27672361 | SR-01000430422-1 | BIM-0019208.P001 | N-(Furan-2-ylmethyl) 4-bromobenzamide | BS-27755 | STK009178 | SR-01000430422 | CBMicro_019217 | 4-Bromo-N-[(furan-2-yl)methyl]benzamid

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

MFCD00451751 | {[(4-Bromobenzoyl)amino]methyl}furan | AKOS000168198 | Z27672361 | SR-01000430422-1 | BIM-0019208.P001 | N-(Furan-2-ylmethyl) 4-bromobenzamide | BS-27755 | STK009178 | SR-01000430422 | CBMicro_019217 | 4-Bromo-N-[(furan-2-yl)methyl]benzamid

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=COC(=C1)CNC(=O)C2=CC=C(C=C2)Br
• IUPAC Name: 4-bromo-N-(furan-2-ylmethyl)benzamide
• InChIKey: BFFZHBHYXIHNKW-UHFFFAOYSA-N
• INCHI: 1S/C12H10BrNO2/c13-10-5-3-9(4-6-10)12(15)14-8-11-2-1-7-16-11/h1-7H,8H2,(H,14,15)
• Isomeric SMILES: C1=COC(=C1)CNC(=O)C2=CC=C(C=C2)Br
• Molecular Weight: 280.1
• Reaxy-Rn: 29194211
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=29194211&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Halobenzoic acids and derivatives
          • Level6 4-halobenzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Halobenzoic acids and derivatives
• Direct Parent: 4-halobenzoic acids and derivatives
• Alternative Parents: Benzamides Benzoyl derivatives Bromobenzenes Aryl bromides Heteroaromatic compounds Furans Secondary carboxylic acid amides Oxacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 4-halobenzoic acid or derivatives - Benzamide - Benzoyl - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Heteroaromatic compound - Furan - Carboxamide group - Secondary carboxylic acid amide - Organoheterocyclic compound - Oxacycle - Carboxylic acid derivative - Organonitrogen compound - Organobromide - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 4-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 4-position of the benzene ring.
• 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

• Molecular Weight: 280.120 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 278.989 Da
• Monoisotopic Mass: 278.989 Da
• Topological Polar Surface Area: 42.200 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 239.000
• 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