3-Chloro-4-iodobenzoic acid - ≥96% , CAS No.58123-72-1

CAS: 58123-72-1 Cat. No.: C194046 Fórmula: C₇H₄ClIO₂ Peso molecular: 282.46 Número EC: 869-487-2

GRADE & PURITY ≥96%

Synonyms

EN300-100862 | MFCD06637386 | AKOS017559905 | Z1269153522 | DTXSID701310825 | DS-8674 | SY041744 | 3-Chloro-4-iodobenzoicacid | SCHEMBL9212477 | 3-Chloro-4-iodobenzoic acid | A869524 | TD1023

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

EN300-100862 | MFCD06637386 | AKOS017559905 | Z1269153522 | DTXSID701310825 | DS-8674 | SY041744 | 3-Chloro-4-iodobenzoicacid | SCHEMBL9212477 | 3-Chloro-4-iodobenzoic acid | A869524 | TD1023

Especificaciones y pureza

≥96%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥96%

Nombres e identificadores

• Pubchem Sid: 504768792
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504768792
• Sonrisas canónicas: C1=CC(=C(C=C1C(=O)O)Cl)I
• IUPAC Name: 3-chloro-4-iodobenzoic acid
• InChIKey: UTKNSLUWERDCPS-UHFFFAOYSA-N
• INCHI: 1S/C7H4ClIO2/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3H,(H,10,11)
• Isómeros SMILES: C1=CC(=C(C=C1C(=O)O)Cl)I
• Peso molecular: 282.46
• Reaxy-Rn: 3240815
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3240815&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Halobenzoic acids and derivatives
          • Level6 Halobenzoic acids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Halobenzoic acids and derivatives
• Direct Parent: Halobenzoic acids
• Alternative Parents: 4-halobenzoic acids 3-halobenzoic acids Benzoic acids Benzoyl derivatives Iodobenzenes Chlorobenzenes Aryl iodides Aryl chlorides Monocarboxylic acids and derivatives Carboxylic acids Organooxygen compounds Organoiodides Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Halobenzoic acid - 4-halobenzoic acid - 3-halobenzoic acid - 4-halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - Benzoic acid - Benzoyl - Iodobenzene - Halobenzene - Chlorobenzene - Aryl iodide - Aryl halide - Aryl chloride - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organoiodide - Organochloride - Organohalogen compound - Aromatic homomonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 282.460 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 281.894 Da
• Monoisotopic Mass: 281.894 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 163.000
• 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

Preguntas frecuentes

What is the purity of this product?

This product is supplied at ≥96% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 58123-72-1, the molecular formula is C7H4ClIO2, and the molecular weight is 282.46 g/mol. InChIKey UTKNSLUWERDCPS-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.