2-(Phenyliodonio)benzoate - ≥98% , CAS No.1488-42-2

CAS: 1488-42-2 Cat. No.: D353522 Summenformel: C₁₃H₉IO₂ Molekulargewicht: 324.12 EG-Nummer: 216-070-2 PubChem CID: 73883

GRADE & PURITY ≥98%

Synonyms

Iodonium, (2-carboxyphenyl)phenyl-, inner salt | LUGVQQXOGHCZNN-UHFFFAOYSA-N | DTXSID2061725 | Iodonium, (2-carboxyphenyl)phenyl-, hydroxide, innersalt | p-Nitrophenylphenylamine | Iodonium, (2-carboxyphenyl)phenyl-, hydroxide, inner salt | (2-Carboxylato

Storage

Room temperature

Shipped In

Normal

Übersicht

This product is a useful benzyne precursor.

Specifications

Synonyme

Iodonium, (2-carboxyphenyl)phenyl-, inner salt | LUGVQQXOGHCZNN-UHFFFAOYSA-N | DTXSID2061725 | Iodonium, (2-carboxyphenyl)phenyl-, hydroxide, innersalt | p-Nitrophenylphenylamine | Iodonium, (2-carboxyphenyl)phenyl-, hydroxide, inner salt | (2-Carboxylato

Spezifikationen & Reinheit

≥98%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥98%

Namen und Kennungen

Pubchem Sid

488184830

Kanonisches Lächeln

C1=CC=C(C=C1)[I+]C2=CC=CC=C2C(=O)[O-]

IUPAC Name

2-phenyliodoniobenzoate

InChIKey

LUGVQQXOGHCZNN-UHFFFAOYSA-N

INCHI

1S/C13H9IO2/c15-13(16)11-8-4-5-9-12(11)14-10-6-2-1-3-7-10/h1-9H

Isomere SMILES

C1=CC=C(C=C1)[I+]C2=CC=CC=C2C(=O)[O-]

PubChem CID

73883

Molekulargewicht

324.12

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Ebene5 Halobenzoic acids and derivatives
          • Ebene6 Halobenzoic acids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: 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 1-carboxy-2-haloaromatic compounds Iodobenzenes Aryl iodides Carboxylic acid salts Monocarboxylic acids and derivatives Organooxygen compounds Organoiodides Organic salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Halobenzoic acid - 2-halobenzoic acid - 2-halobenzoic acid or derivatives - Benzoic acid - Benzoyl - 1-carboxy-2-haloaromatic compound - Halobenzene - Iodobenzene - Aryl halide - Aryl iodide - Carboxylic acid salt - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxygen compound - Organooxygen compound - Organic salt - Hydrocarbon derivative - Organoiodide - Organohalogen compound - Organic oxide - Aromatic homomonocyclic compound
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Löslichkeit: Soluble in methanol.
• Molekulargewicht: 324.110 g/mol
• XLogP3: 4.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 323.965 Da
• Monoisotopic Mass: 323.965 Da
• Topological Polar Surface Area: 40.100 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 231.000
• 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