Methyl 5-hydroxy-2-iodobenzoate - ≥95% , CAS No.358672-64-7

CAS: 358672-64-7 Cat. No.: M1353330 Formula: C₈H₇IO₃ Peso molecolare: 278.04 Numero EC: 803-558-0 PubChem CID: 22349232

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifiche e purezza

≥95%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥95%

Nomi e identificatori

Sorrisi canonici

COC(=O)C1=C(C=CC(=C1)O)I

IUPAC Name

methyl 5-hydroxy-2-iodobenzoate

InChIKey

PZGKIYSJCDUOAY-UHFFFAOYSA-N

INCHI

1S/C8H7IO3/c1-12-8(11)6-4-5(10)2-3-7(6)9/h2-4,10H,1H3

Isomeri SMILES

COC(=O)C1=C(C=CC(=C1)O)I

PubChem CID

22349232

Peso molecolare

278.04

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Benzoic acid esters
          • Level6 m-Hydroxybenzoic acid esters

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Benzoic acid esters
• Direct Parent: m-Hydroxybenzoic acid esters
• Alternative Parents: 2-halobenzoic acids and derivatives P-iodophenols Benzoyl derivatives Iodobenzenes 1-hydroxy-2-unsubstituted benzenoids Aryl iodides Vinylogous halides Methyl esters Monocarboxylic acids and derivatives Organooxygen compounds Organoiodides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: M-hydroxybenzoic acid ester - Halobenzoic acid or derivatives - 2-halobenzoic acid or derivatives - Benzoyl - 4-halophenol - 4-iodophenol - 1-hydroxy-2-unsubstituted benzenoid - Halobenzene - Phenol - Iodobenzene - Aryl halide - Aryl iodide - Vinylogous halide - Methyl ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organohalogen compound - Organoiodide - Aromatic homomonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as m-hydroxybenzoic acid esters. These are benzoic acid esters where the benzene ring is meta-substituted with a hydroxy 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

Proprietà chimiche e fisiche

• Peso molecolare: 278.040 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 277.944 Da
• Monoisotopic Mass: 277.944 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 172.000
• 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