Ethyl 2-fluoro-4-methoxybenzoate - ≥97% , CAS No.773135-34-5

CAS: 773135-34-5 Cat. No.: E692370 분자식: C₁₀H₁₁FO₃ 분자량: 198.19 PubChem CID: 25067391

GRADE & PURITY ≥97%

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

사양 및 순도

≥97%

보관 조건

Store at 2-8°C,Desiccated

배송

Wet ice

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순수함

≥97%

이름과 식별자

• 정식 스마일: CCOC(=O)C1=C(C=C(C=C1)OC)F
• IUPAC Name: ethyl 2-fluoro-4-methoxybenzoate
• InChIKey: KXUTVJPWRDIHDB-UHFFFAOYSA-N
• INCHI: 1S/C10H11FO3/c1-3-14-10(12)8-5-4-7(13-2)6-9(8)11/h4-6H,3H2,1-2H3
• 이성체 SMILES: CCOC(=O)C1=C(C=C(C=C1)OC)F
• PubChem CID: 25067391
• 분자량: 198.19

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 분류 Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Methoxybenzoic acids and derivatives
          • Level6 P-methoxybenzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Methoxybenzoic acids and derivatives
• Direct Parent: P-methoxybenzoic acids and derivatives
• Alternative Parents: Benzoic acid esters 2-halobenzoic acids and derivatives Phenoxy compounds Methoxybenzenes Benzoyl derivatives Anisoles Fluorobenzenes Alkyl aryl ethers Aryl fluorides Vinylogous halides Carboxylic acid esters Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: P-methoxybenzoic acid or derivatives - Benzoate ester - 2-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Anisole - Phenoxy compound - Benzoyl - Phenol ether - Methoxybenzene - Halobenzene - Fluorobenzene - Alkyl aryl ether - Aryl fluoride - Aryl halide - Vinylogous halide - Carboxylic acid ester - Ether - Carboxylic acid derivative - Organic oxygen compound - Organooxygen compound - Organofluoride - Organohalogen compound - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as p-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 4 of the benzene ring is replaced by a methoxy group.
• 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

화학 및 물리적 특성

• 분자량: 198.190 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 198.069 Da
• Monoisotopic Mass: 198.069 Da
• Topological Polar Surface Area: 35.500 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 196.000
• 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