5-Bromo-3-iodo-2-methoxybenzenecarboxylic acid , CAS No.1198475-45-4

CAS: 1198475-45-4 Cat. No.: B1290960 Molecular Weight: 356.94 PubChem CID: 45588426

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: COC1=C(C=C(C=C1I)Br)C(=O)O
• IUPAC Name: 5-bromo-3-iodo-2-methoxybenzoic acid
• InChIKey: KEQKAEQOVTURLS-UHFFFAOYSA-N
• INCHI: 1S/C8H6BrIO3/c1-13-7-5(8(11)12)2-4(9)3-6(7)10/h2-3H,1H3,(H,11,12)
• Isomeric SMILES: COC1=C(C=C(C=C1I)Br)C(=O)O
• PubChem CID: 45588426
• Molecular Weight: 356.94

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Methoxybenzoic acids and derivatives
          • Level6 O-methoxybenzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Methoxybenzoic acids and derivatives
• Direct Parent: O-methoxybenzoic acids and derivatives
• Alternative Parents: Halobenzoic acids 3-halobenzoic acids Benzoic acids Phenoxy compounds Methoxybenzenes Benzoyl derivatives Anisoles 1-carboxy-2-haloaromatic compounds Iodobenzenes Halogenated fatty acids Bromobenzenes Branched fatty acids Alkyl aryl ethers Unsaturated fatty acids Vinyl iodides Vinyl bromides Monocarboxylic acids and derivatives Iodoalkenes Bromoalkenes Organoiodides Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: O-methoxybenzoic acid or derivatives - Halobenzoic acid - 3-halobenzoic acid - Halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - Benzoic acid - Phenoxy compound - Methoxybenzene - 1-carboxy-2-haloaromatic compound - Phenol ether - Benzoyl - Anisole - Iodobenzene - Halogenated fatty acid - Halobenzene - Bromobenzene - Branched fatty acid - Alkyl aryl ether - Fatty acyl - Fatty acid - Unsaturated fatty acid - Iodoalkene - Bromoalkene - Haloalkene - Vinyl iodide - Vinyl halide - Vinyl bromide - Monocarboxylic acid or derivatives - Ether - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organoiodide - Organobromide - Organohalogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as o-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 2 of the benzene ring is replaced by a methoxy 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

Chemical and Physical Properties

• Molecular Weight: 356.940 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 355.854 Da
• Monoisotopic Mass: 355.854 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 200.000
• 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