4-Bromo-3-methoxy-N,N-dimethylbenzamide - ≥98% , CAS No.1065074-12-5

CAS: 1065074-12-5 Cat. No.: B1062932 Molecular Weight: 258.110

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CN(C)C(=O)C1=CC(=C(C=C1)Br)OC
• IUPAC Name: 4-bromo-3-methoxy-N,N-dimethylbenzamide
• InChIKey: RIDSVLNSIKUVKR-UHFFFAOYSA-N
• INCHI: 1S/C10H12BrNO2/c1-12(2)10(13)7-4-5-8(11)9(6-7)14-3/h4-6H,1-3H3
• Molecular Weight: 258.110

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 Phenoxy compounds Methoxybenzenes Benzoyl derivatives Anisoles Bromobenzenes Alkyl aryl ethers Aryl bromides Tertiary carboxylic acid amides Tertiary amines Amino acids and derivatives Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 4-halobenzoic acid or derivatives - Benzamide - Phenoxy compound - Anisole - Methoxybenzene - Benzoyl - Phenol ether - Alkyl aryl ether - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Tertiary carboxylic acid amide - Tertiary amine - Carboxamide group - Amino acid or derivatives - Ether - Carboxylic acid derivative - Organobromide - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Amine - Organic oxygen compound - Organic oxide - Organonitrogen compound - Organooxygen compound - Aromatic homomonocyclic 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: 258.110 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 257.005 Da
• Monoisotopic Mass: 257.005 Da
• Topological Polar Surface Area: 29.500 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 208.000
• 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