Methyl 2-(2-fluorophenyl)acetate - ≥97% , CAS No.57486-67-6

CAS: 57486-67-6 Cat. No.: M171058 분자식: C₉H₉FO₂ 분자량: 168.16 EC 번호: 805-323-8

등급 & 순도 ≥97%

Synonyms

KE-0702 | SCHEMBL661699 | AKOS008905707 | Methyl 2-(2-fluorophenyl)acetate, AldrichCPR | 2-Fluorophenylacetic acid methyl ester | DTXSID10369796 | methyl 2-(2-fluorophenyl)acetate | (2-Fluoro-phenyl)-acetic acid methyl ester | Benzeneacetic acid, 2-fluoro

Storage

Room temperature

Shipped In

Normal

사양

동의어

KE-0702 | SCHEMBL661699 | AKOS008905707 | Methyl 2-(2-fluorophenyl)acetate, AldrichCPR | 2-Fluorophenylacetic acid methyl ester | DTXSID10369796 | methyl 2-(2-fluorophenyl)acetate | (2-Fluoro-phenyl)-acetic acid methyl ester | Benzeneacetic acid, 2-fluoro

사양 및 순도

≥97%

보관 조건

Room temperature

배송

Normal

순수함

≥97%

이름과 식별자

정식 스마일

COC(=O)CC1=CC=CC=C1F

IUPAC Name

methyl 2-(2-fluorophenyl)acetate

InChIKey

TWXVEZBPKFIMBB-UHFFFAOYSA-N

INCHI

1S/C9H9FO2/c1-12-9(11)6-7-4-2-3-5-8(7)10/h2-5H,6H2,1H3

이성체 SMILES

COC(=O)CC1=CC=CC=C1F

분자량

168.16

Reaxy-Rn

5863227

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5863227&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 분류 Benzene and substituted derivatives
      • Subclass Halobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Fluorobenzenes
• Alternative Parents: Aryl fluorides Methyl esters Monocarboxylic acids and derivatives Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Fluorobenzene - Aryl halide - Aryl fluoride - Methyl ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organofluoride - Organohalogen compound - Carbonyl group - Aromatic homomonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as fluorobenzenes. These are compounds containing one or more fluorine atoms attached to a benzene ring.
• 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: 168.160 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 168.059 Da
• Monoisotopic Mass: 168.059 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 159.000
• 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