Methyl (E)-3-fluorocinnamate - ≥98% , CAS No.74325-03-4

CAS: 74325-03-4 Cat. No.: M186371 Formula: C₁₀H₉FO₂ Molecular Weight: 180.2 EC Number: 813-380-5

GRADE & PURITY ≥98%

Synonyms

74325-03-4|(e)-methyl 3-(3-fluorophenyl)acrylate|methyl (e)-3-fluorocinnamate|methyl (2E)-3-(3-fluorophenyl)prop-2-enoate|methyl (E)-3-(3-fluorophenyl)prop-2-enoate|METHYL(E)-3-FLUOROCINNAMATE|Methyl 3-fluorocinnamate|Methyl 3-(3-fluorophenyl)acrylate|met

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

74325-03-4 | (e)-methyl 3-(3-fluorophenyl)acrylate | methyl (e)-3-fluorocinnamate | methyl (2E)-3-(3-fluorophenyl)prop-2-enoate | methyl (E)-3-(3-fluorophenyl)prop-2-enoate | METHYL(E)-3-FLUOROCINNAMATE | Methyl 3-fluorocinnamate | Methyl 3-(3-fluorophenyl)acrylate | met

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: COC(=O)C=CC1=CC(=CC=C1)F
• IUPAC Name: methyl (E)-3-(3-fluorophenyl)prop-2-enoate
• InChIKey: FLDMXKIURVHYKV-AATRIKPKSA-N
• INCHI: 1S/C10H9FO2/c1-13-10(12)6-5-8-3-2-4-9(11)7-8/h2-7H,1H3/b6-5+
• Isomeric SMILES: COC(=O)/C=C/C1=CC(=CC=C1)F
• Molecular Weight: 180.2
• Reaxy-Rn: 4982747
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4982747&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Cinnamic acids and derivatives
      • Subclass Cinnamic acid esters

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Cinnamic acids and derivatives
• Subclass: Cinnamic acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Cinnamic acid esters
• Alternative Parents: Styrenes Fluorobenzenes Fatty acid esters Aryl fluorides Methyl esters Enoate esters Monocarboxylic acids and derivatives Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Cinnamic acid ester - Styrene - Fatty acid ester - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Fatty acyl - Benzenoid - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Methyl ester - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organohalogen compound - Organofluoride - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as cinnamic acid esters. These are compound containing an ester derivative of cinnamic 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: 180.170 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 180.059 Da
• Monoisotopic Mass: 180.059 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 201.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1

Frequently Asked Questions

What is the purity of this product?

This product is supplied at ≥98% 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 74325-03-4, the molecular formula is C10H9FO2, and the molecular weight is 180.2 g/mol. InChIKey FLDMXKIURVHYKV-AATRIKPKSA-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.