Ethyl 3-fluoro-4-methoxybenzoylformate - ≥97% , CAS No.345-72-2

CAS: 345-72-2 Cat. No.: E344692 Molecular Weight: 226.21 EC Number: 675-316-0

GRADE & PURITY ≥97%

Synonyms

Ethyl3-fluoro-4-methoxybenzoylformate | MFCD06201699 | Ethyl 3-fluoro-4-methoxybenzoylformate | 3-Fluoro-4-methoxy-a-oxo-benzeneacetic acid ethyl ester | J-019653 | AKOS010879644 | ethyl 2-(3-fluoro-4-methoxyphenyl)-2-oxoacetate | ethyl 3-fluoro-4-methoxy

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

Ethyl3-fluoro-4-methoxybenzoylformate | MFCD06201699 | Ethyl 3-fluoro-4-methoxybenzoylformate | 3-Fluoro-4-methoxy-a-oxo-benzeneacetic acid ethyl ester | J-019653 | AKOS010879644 | ethyl 2-(3-fluoro-4-methoxyphenyl)-2-oxoacetate | ethyl 3-fluoro-4-methoxy

Specifications & Purity

≥97%

Storage

Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504761542
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504761542
• Canonical Smiles: CCOC(=O)C(=O)C1=CC(=C(C=C1)OC)F
• IUPAC Name: ethyl 2-(3-fluoro-4-methoxyphenyl)-2-oxoacetate
• InChIKey: MKCWXEZQXVQTTN-UHFFFAOYSA-N
• INCHI: 1S/C11H11FO4/c1-3-16-11(14)10(13)7-4-5-9(15-2)8(12)6-7/h4-6H,3H2,1-2H3
• Isomeric SMILES: CCOC(=O)C(=O)C1=CC(=C(C=C1)OC)F
• Molecular Weight: 226.21
• Reaxy-Rn: 3280758
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3280758&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoyl derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoyl derivatives
• Alternative Parents: Phenoxy compounds Methoxybenzenes Aryl ketones Anisoles Fluorobenzenes Alkyl aryl ethers Aryl fluorides Alpha-keto acids and derivatives Carboxylic acid esters Monocarboxylic acids and derivatives Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Anisole - Benzoyl - Phenol ether - Aryl ketone - Methoxybenzene - Phenoxy compound - Alkyl aryl ether - Halobenzene - Fluorobenzene - Aryl halide - Aryl fluoride - Alpha-keto acid - Keto acid - Carboxylic acid ester - Ketone - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Ether - Carbonyl group - Organohalogen compound - Organofluoride - Hydrocarbon derivative - Organooxygen compound - Organic oxygen compound - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoyl derivatives. These are organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-).
• 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

• Refractive Index: n20D1.49 (Predicted)
• Boil Point(°C): ~330.6° C at 760 mmHg (Predicted)
• Molecular Weight: 226.200 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 226.064 Da
• Monoisotopic Mass: 226.064 Da
• Topological Polar Surface Area: 52.600 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 267.000
• 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