Methyl 3-fluoro-4-iodobenzoate - ≥98% , CAS No.1027513-46-7

CAS: 1027513-46-7 Cat. No.: M165526 Molecular Weight: 280.03 EC Number: 969-409-8

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488200855
• Canonical Smiles: COC(=O)C1=CC(=C(C=C1)I)F
• IUPAC Name: methyl 3-fluoro-4-iodobenzoate
• InChIKey: QLOABIRBPCIWKQ-UHFFFAOYSA-N
• INCHI: 1S/C8H6FIO2/c1-12-8(11)5-2-3-7(10)6(9)4-5/h2-4H,1H3
• Isomeric SMILES: COC(=O)C1=CC(=C(C=C1)I)F
• Molecular Weight: 280.03
• Reaxy-Rn: 27452279
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=27452279&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acid esters
• Alternative Parents: 4-halobenzoic acids and derivatives 3-halobenzoic acids and derivatives Benzoyl derivatives Iodobenzenes Fluorobenzenes Aryl iodides Aryl fluorides Methyl esters Monocarboxylic acids and derivatives Organooxygen compounds Organoiodides Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Halobenzoic acid or derivatives - 4-halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - Benzoate ester - Benzoyl - Iodobenzene - Halobenzene - Fluorobenzene - Aryl iodide - Aryl halide - Aryl fluoride - Methyl ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organoiodide - Organofluoride - Organohalogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
• 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: 280.030 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 279.94 Da
• Monoisotopic Mass: 279.94 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 174.000
• 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