α-Fluorocinnamic acid - ≥98% , CAS No.350-90-3

CAS: 350-90-3 Cat. No.: F169782 Formule: C₆H₅CH=C(F)CO₂H Poids moléculaire: 166.15 Numéro CE: 206-508-0

GRADE & PURITY ≥98%

Synonyms

(2Z)-2-Fluoro-3-phenyl-2-propenoic acid # | EN300-376285 | (2Z)-2-Fluoro-3-phenyl-2-propenoic acid | AKOS005255389 | (2Z)-2-Fluoro-3-phenylacrylic acid | InChI=1/C9H7FO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-6H,(H,11,12)/b8-6- | NSC 102780 | 2-fluoro-3-phenyla

Storage

Room temperature

Shipped In

Normal

Specifications

Synonymes

(2Z)-2-Fluoro-3-phenyl-2-propenoic acid # | EN300-376285 | (2Z)-2-Fluoro-3-phenyl-2-propenoic acid | AKOS005255389 | (2Z)-2-Fluoro-3-phenylacrylic acid | InChI=1/C9H7FO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-6H,(H,11,12)/b8-6- | NSC 102780 | 2-fluoro-3-phenyla

Spécifications et pureté

≥98%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥98%

Noms et identifiants

• Sourires canoniques: C1=CC=C(C=C1)C=C(C(=O)O)F
• IUPAC Name: (Z)-2-fluoro-3-phenylprop-2-enoic acid
• InChIKey: QONCEXMULRJPPY-VURMDHGXSA-N
• INCHI: 1S/C9H7FO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-6H,(H,11,12)/b8-6-
• Isomères SMILES: C1=CC=C(C=C1)/C=C(/C(=O)O)\F
• WGK Allemagne: 3
• RTECS: GD9080000
• Poids moléculaire: 166.15
• Reaxy-Rn: 2501318
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2501318&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Classe: Cinnamic acids and derivatives
• Subclass: Cinnamic acids
• Intermediate Tree Nodes: Not available
• Direct Parent: Cinnamic acids
• Alternative Parents: Benzene and substituted derivatives Alpha-halocarboxylic acids Vinyl fluorides Monocarboxylic acids and derivatives Fluoroalkenes Carboxylic acids Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Cinnamic acid - Monocyclic benzene moiety - Benzenoid - Alpha-halocarboxylic acid - Alpha-halocarboxylic acid or derivatives - Carboxylic acid derivative - Carboxylic acid - Fluoroalkene - Monocarboxylic acid or derivatives - Vinyl fluoride - Vinyl halide - Haloalkene - Hydrocarbon derivative - Organohalogen compound - Organofluoride - Organooxygen compound - Carbonyl group - Organic oxygen compound - Organic oxide - Aromatic homomonocyclic compound
• Description: 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

Cibles associées (non humaines)

Mus musculus (284745 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mécanismes d'action

Propriétés chimiques et physiques

• Poids moléculaire: 166.150 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 166.043 Da
• Monoisotopic Mass: 166.043 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 193.000
• 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

Foire aux questions

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 350-90-3, the molecular formula is C6H5CH=C(F)CO2H, and the molecular weight is 166.15 g/mol. InChIKey QONCEXMULRJPPY-VURMDHGXSA-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.