Ethyl 3-fluoro-2-methylbenzoate - ≥98% , CAS No.114312-57-1

CAS: 114312-57-1 Cat. No.: E189784 Fórmula: C₁₀H₁₁FO₂ Peso molecular: 182.19

GRADE & PURITY ≥98%

Synonyms

A894215 | DTXSID10562366 | SCHEMBL5248806 | FT-0718060 | SY020037 | Ethyl 3-fluoro-2-methylbenzoate | Benzoic acid, 3-fluoro-2-methyl-, ethyl ester | MFCD06204676 | Ethyl3-Fluoro-2-methylbenzoate | CYBRUQHZUVUAHN-UHFFFAOYSA-N | AKOS006294246 | DS-4489 | 3

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

A894215 | DTXSID10562366 | SCHEMBL5248806 | FT-0718060 | SY020037 | Ethyl 3-fluoro-2-methylbenzoate | Benzoic acid, 3-fluoro-2-methyl-, ethyl ester | MFCD06204676 | Ethyl3-Fluoro-2-methylbenzoate | CYBRUQHZUVUAHN-UHFFFAOYSA-N | AKOS006294246 | DS-4489 | 3

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 488198701
• Sonrisas canónicas: CCOC(=O)C1=C(C(=CC=C1)F)C
• IUPAC Name: ethyl 3-fluoro-2-methylbenzoate
• InChIKey: CYBRUQHZUVUAHN-UHFFFAOYSA-N
• INCHI: 1S/C10H11FO2/c1-3-13-10(12)8-5-4-6-9(11)7(8)2/h4-6H,3H2,1-2H3
• Isómeros SMILES: CCOC(=O)C1=C(C(=CC=C1)F)C
• Peso molecular: 182.19
• Reaxy-Rn: 13501648
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=13501648&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acid esters
• Alternative Parents: 3-halobenzoic acids and derivatives Benzoyl derivatives Toluenes Fluorobenzenes Aryl fluorides Carboxylic acid esters Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoate ester - 3-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Benzoyl - Toluene - Halobenzene - Fluorobenzene - Aryl halide - Aryl fluoride - Carboxylic acid ester - Carboxylic acid derivative - Organic oxide - Organooxygen compound - Organofluoride - Organohalogen compound - Organic oxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 182.190 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 182.074 Da
• Monoisotopic Mass: 182.074 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 182.000
• 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

Preguntas frecuentes

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 114312-57-1, the molecular formula is C10H11FO2, and the molecular weight is 182.19 g/mol. InChIKey CYBRUQHZUVUAHN-UHFFFAOYSA-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.