Ethyl 3,4-difluorobenzoate - ≥98% , CAS No.144267-96-9

CAS: 144267-96-9 Cat. No.: E181512 分子式: C₉H₈F₂O₂ 分子量: 186.2 EC番号: 672-013-5

GRADE & PURITY ≥98%

Synonyms

AKOS004911135 | PS-8473 | FT-0626006 | SCHEMBL1147208 | Z292646542 | ethyl-3,4-difluorobenzoate | A24218 | NKIWNSXGZXESSM-UHFFFAOYSA-N | EN300-132161 | MFCD00272138 | SY021829 | AMY6553 | 3,4-Difluoro-benzoic acid ethyl ester | Benzoic acid, 3,4-difluoro-

Storage

Room temperature

Shipped In

Normal

Specifications

同義語

AKOS004911135 | PS-8473 | FT-0626006 | SCHEMBL1147208 | Z292646542 | ethyl-3,4-difluorobenzoate | A24218 | NKIWNSXGZXESSM-UHFFFAOYSA-N | EN300-132161 | MFCD00272138 | SY021829 | AMY6553 | 3,4-Difluoro-benzoic acid ethyl ester | Benzoic acid, 3,4-difluoro-

仕様と純度

≥98%

保管条件

Room temperature

入荷

Normal

純度

≥98%

名前と識別子

パブケム・シド

488192871

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/488192871

カノニカル・スマイル

CCOC(=O)C1=CC(=C(C=C1)F)F

IUPAC Name

ethyl 3,4-difluorobenzoate

InChIKey

NKIWNSXGZXESSM-UHFFFAOYSA-N

INCHI

1S/C9H8F2O2/c1-2-13-9(12)6-3-4-7(10)8(11)5-6/h3-5H,2H2,1H3

異性体SMILES

CCOC(=O)C1=CC(=C(C=C1)F)F

UN番号

1993

包装グループ

III

分子量

186.2

Reaxy-Rn

10064515

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=10064515&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: 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 Fluorobenzenes Aryl fluorides Carboxylic acid esters Monocarboxylic acids and derivatives Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoate ester - 3-halobenzoic acid or derivatives - 4-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Benzoyl - Halobenzene - Fluorobenzene - Aryl halide - Aryl fluoride - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxide - Organooxygen compound - Organofluoride - Organohalogen compound - Organic oxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• 説明: 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

化学的性質と物理的性質

• 分子量: 186.150 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 186.049 Da
• Monoisotopic Mass: 186.049 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 184.000
• 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

よくある質問

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 144267-96-9, the molecular formula is C9H8F2O2, and the molecular weight is 186.2 g/mol. InChIKey NKIWNSXGZXESSM-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.