trans-3,5-Difluorocinnamic Acid - ≥99% , CAS No.147700-58-1

CAS: 147700-58-1 Cat. No.: T120766 분자식: C₉H₆F₂O₂ 분자량: 184.14 EC 번호: 805-799-7

등급 & 순도 ≥99%

Synonyms

Ether, benzyl ethyl (8CI) | trans-3,5-Difluorocinnamic acid | AKOS015852996 | (2E)-3-(3,5-difluorophenyl)acrylic acid | 3,5-Difluorocinnamic acid | (E)-3-(3,5-difluorophenyl)acrylic acid | D4156 | Ethyl-4-oxovalerate | trans-3,5-Difluorocinnamicacid | tra

Storage

Room temperature

Shipped In

Normal

개요

Product Introduction

3,5-Difluorocinnamic acid has been used in the synthesis of “unnatural” flavonoids and stilbenes in Escherichia coli.

사양

동의어

Ether, benzyl ethyl (8CI) | trans-3,5-Difluorocinnamic acid | AKOS015852996 | (2E)-3-(3,5-difluorophenyl)acrylic acid | 3,5-Difluorocinnamic acid | (E)-3-(3,5-difluorophenyl)acrylic acid | D4156 | Ethyl-4-oxovalerate | trans-3,5-Difluorocinnamicacid | tra

사양 및 순도

≥99%

보관 조건

Room temperature

배송

Normal

순수함

≥99%

이름과 식별자

Pubchem Sid

488195506

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488195506

정식 스마일

C1=C(C=C(C=C1F)F)C=CC(=O)O

IUPAC Name

(E)-3-(3,5-difluorophenyl)prop-2-enoic acid

InChIKey

MBAWRXICVNIUGY-OWOJBTEDSA-N

INCHI

1S/C9H6F2O2/c10-7-3-6(1-2-9(12)13)4-8(11)5-7/h1-5H,(H,12,13)/b2-1+

이성체 SMILES

C1=C(C=C(C=C1F)F)/C=C/C(=O)O

WGK 독일

3

분자량

184.14

Reaxy-Rn

7090121

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7090121&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • 분류 Cinnamic acids and derivatives
      • Subclass Cinnamic acids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• 분류: Cinnamic acids and derivatives
• Subclass: Cinnamic acids
• Intermediate Tree Nodes: Not available
• Direct Parent: Cinnamic acids
• Alternative Parents: Styrenes Fluorobenzenes Aryl fluorides Monocarboxylic acids and derivatives Carboxylic acids Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Cinnamic acid - Styrene - Halobenzene - Fluorobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxygen compound - Organohalogen compound - Organofluoride - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as cinnamic acids. These are organic aromatic compounds containing a benzene and a carboxylic acid group forming 3-phenylprop-2-enoic 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

화학 및 물리적 특성

• 용해성: Soluble in methanol
• 녹는점(°C): 204°C
• 분자량: 184.140 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 184.034 Da
• Monoisotopic Mass: 184.034 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 206.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1