Ethyl 3-iodo-4-isopropylbenzoate - ≥95% , CAS No.1131588-19-6

CAS: 1131588-19-6 Cat. No.: E1284864 Molecular Weight: 318.15

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1=CC(=C(C=C1)C(C)C)I
• IUPAC Name: ethyl 3-iodo-4-propan-2-ylbenzoate
• InChIKey: BFJVARACMISZLG-UHFFFAOYSA-N
• INCHI: 1S/C12H15IO2/c1-4-15-12(14)9-5-6-10(8(2)3)11(13)7-9/h5-8H,4H2,1-3H3
• Molecular Weight: 318.15

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Prenol lipids
      • Subclass Monoterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Prenol lipids
• Subclass: Monoterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Aromatic monoterpenoids
• Alternative Parents: Monocyclic monoterpenoids Benzoic acid esters 3-halobenzoic acids and derivatives Phenylpropanes Cumenes Benzoyl derivatives Iodobenzenes Aryl iodides Carboxylic acid esters Monocarboxylic acids and derivatives Organooxygen compounds Organoiodides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: P-cymene - Aromatic monoterpenoid - Benzoate ester - Monocyclic monoterpenoid - Halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - Benzoic acid or derivatives - Cumene - Phenylpropane - Benzoyl - Halobenzene - Iodobenzene - Monocyclic benzene moiety - Aryl iodide - Aryl halide - Benzenoid - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organooxygen compound - Organic oxide - Organic oxygen compound - Organohalogen compound - Hydrocarbon derivative - Organoiodide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic 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: 318.150 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 318.012 Da
• Monoisotopic Mass: 318.012 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 216.000
• 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