4-(2-(Dimethylamino)ethoxy)-3-iodobenzoic acid - ≥95% , CAS No.1131614-51-1

CAS: 1131614-51-1 Cat. No.: D1000506 Molecular Weight: 335.140

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CN(C)CCOC1=C(C=C(C=C1)C(=O)O)I
• IUPAC Name: 4-[2-(dimethylamino)ethoxy]-3-iodobenzoic acid
• InChIKey: ZEJMBUNEALTFSF-UHFFFAOYSA-N
• INCHI: 1S/C11H14INO3/c1-13(2)5-6-16-10-4-3-8(11(14)15)7-9(10)12/h3-4,7H,5-6H2,1-2H3,(H,14,15)
• Molecular Weight: 335.140

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: 3-halobenzoic acids Benzoic acids Phenoxy compounds Phenol ethers Benzoyl derivatives Alkyl aryl ethers Iodobenzenes Aryl iodides Trialkylamines Amino acids Carboxylic acids Monocarboxylic acids and derivatives Hydrocarbon derivatives Organoiodides Organopnictogen compounds Organic oxides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 3-halobenzoic acid or derivatives - 3-halobenzoic acid - Halobenzoic acid - Benzoic acid - Benzoyl - Phenol ether - Phenoxy compound - Alkyl aryl ether - Iodobenzene - Halobenzene - Aryl halide - Aryl iodide - Amino acid - Amino acid or derivatives - Tertiary aliphatic amine - Tertiary amine - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Organic oxide - Organohalogen compound - Organoiodide - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Amine - Organic oxygen compound - Hydrocarbon derivative - Organopnictogen compound - 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: 335.140 g/mol
• XLogP3: -0.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 335.002 Da
• Monoisotopic Mass: 335.002 Da
• Topological Polar Surface Area: 49.800 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 235.000
• 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