2'-Methoxy-3-(3,4,5-trifluorophenyl)propiophenone , CAS No.898777-64-5

CAS: 898777-64-5 Cat. No.: M947582 Formula: C₁₆H₁₃F₃O₂ Peso molecolare: 294.273 PubChem CID: 24726601

Storage

Room temperature

Specifications

Condizioni di conservazione di stoccaggio

Room temperature

Nomi e identificatori

Sorrisi canonici

COC1=CC=CC=C1C(=O)CCC2=CC(=C(C(=C2)F)F)F

IUPAC Name

1-(2-methoxyphenyl)-3-(3,4,5-trifluorophenyl)propan-1-one

InChIKey

YZMNBOPGYMMRED-UHFFFAOYSA-N

INCHI

1S/C16H13F3O2/c1-21-15-5-3-2-4-11(15)14(20)7-6-10-8-12(17)16(19)13(18)9-10/h2-5,8-9H,6-7H2,1H3

Isomeri SMILES

COC1=CC=CC=C1C(=O)CCC2=CC(=C(C(=C2)F)F)F

PubChem CID

24726601

Peso molecolare

294.273

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Classe Linear 1,3-diarylpropanoids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Classe: Linear 1,3-diarylpropanoids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Linear 1,3-diarylpropanoids
• Alternative Parents: Alkyl-phenylketones Butyrophenones Phenoxy compounds Methoxybenzenes Benzoyl derivatives Aryl alkyl ketones Anisoles Fluorobenzenes Alkyl aryl ethers Aryl fluorides Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Linear 1,3-diarylpropanoid - Alkyl-phenylketone - Butyrophenone - Phenylketone - Anisole - Benzoyl - Phenoxy compound - Phenol ether - Aryl ketone - Aryl alkyl ketone - Methoxybenzene - Halobenzene - Fluorobenzene - Alkyl aryl ether - Aryl fluoride - Benzenoid - Aryl halide - Monocyclic benzene moiety - Ketone - Ether - Organooxygen compound - Organofluoride - Organohalogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as linear 1,3-diarylpropanoids. These are organic compounds with a structure based on a C6-C3-C6 skeleton, where the two benzene rings are not linked together.
• 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

Proprietà chimiche e fisiche

• Peso molecolare: 294.270 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 294.087 Da
• Monoisotopic Mass: 294.087 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 338.000
• 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

Domande frequenti

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 898777-64-5, the molecular formula is C16H13F3O2, and the molecular weight is 294.273 g/mol. InChIKey YZMNBOPGYMMRED-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.