2-Bromo-5-cyanobenzoic acid - ≥97% , CAS No.845616-12-8

CAS: 845616-12-8 Cat. No.: B733311 Molecular Weight: 226.03 PubChem CID: 53256761

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CC(=C(C=C1C#N)C(=O)O)Br
• IUPAC Name: 2-bromo-5-cyanobenzoic acid
• InChIKey: LFMSICZVBGWOIA-UHFFFAOYSA-N
• INCHI: 1S/C8H4BrNO2/c9-7-2-1-5(4-10)3-6(7)8(11)12/h1-3H,(H,11,12)
• Isomeric SMILES: C1=CC(=C(C=C1C#N)C(=O)O)Br
• PubChem CID: 53256761
• Molecular Weight: 226.03

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 Halobenzoic acids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Halobenzoic acids and derivatives
• Direct Parent: Halobenzoic acids
• Alternative Parents: 2-halobenzoic acids Benzoic acids Benzoyl derivatives Benzonitriles 1-carboxy-2-haloaromatic compounds Bromobenzenes Aryl bromides Vinylogous halides Nitriles Organopnictogen compounds Organooxygen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 2-halobenzoic acid or derivatives - 2-halobenzoic acid - Halobenzoic acid - Benzoic acid - Benzonitrile - Benzoyl - 1-carboxy-2-haloaromatic compound - Bromobenzene - Halobenzene - Aryl halide - Aryl bromide - Vinylogous halide - Carboxylic acid derivative - Carboxylic acid - Carbonitrile - Nitrile - Organic oxide - Organohalogen compound - Organobromide - Organonitrogen compound - Organooxygen compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Cyanide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as halobenzoic acids. These are benzoic acids carrying a halogen atom on 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: 226.030 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 224.943 Da
• Monoisotopic Mass: 224.943 Da
• Topological Polar Surface Area: 61.100 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 232.000
• 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