Trans-4-cyano-3-fluorophenyl 4-ethylcyclohexanecarboxylate - ≥97% , CAS No.90525-56-7

CAS: 90525-56-7 Cat. No.: T736413 Formula: C₁₆H₁₈FNO₂ Peso molecolare: 275.32 PubChem CID: 50999313

GRADE & PURITY ≥97%

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

Specifiche e purezza

≥97%

Condizioni di conservazione di stoccaggio

Store at 2-8°C,Desiccated

Spedito in

Wet ice

Questo prodotto richiede spedizione a catena fredda. I servizi di terra e altri servizi economici non sono disponibili.

Purezza

≥97%

Nomi e identificatori

Sorrisi canonici

CCC1CCC(CC1)C(=O)OC2=CC(=C(C=C2)C#N)F

IUPAC Name

(4-cyano-3-fluorophenyl) 4-ethylcyclohexane-1-carboxylate

InChIKey

XKPXEPFCVKWEML-UHFFFAOYSA-N

INCHI

1S/C16H18FNO2/c1-2-11-3-5-12(6-4-11)16(19)20-14-8-7-13(10-18)15(17)9-14/h7-9,11-12H,2-6H2,1H3

Isomeri SMILES

CCC1CCC(CC1)C(=O)OC2=CC(=C(C=C2)C#N)F

CAS alternativo

90525-56-7

PubChem CID

50999313

Peso molecolare

275.32

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Phenol esters

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Phenol esters
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol esters
• Alternative Parents: Phenoxy compounds Benzonitriles Fluorobenzenes Aryl fluorides Carboxylic acid esters Nitriles Monocarboxylic acids and derivatives Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenol ester - Phenoxy compound - Benzonitrile - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Carbonitrile - Nitrile - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - Cyanide - Organohalogen compound - Organofluoride - Aromatic homomonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester 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

Proprietà chimiche e fisiche

• Peso molecolare: 275.320 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 275.132 Da
• Monoisotopic Mass: 275.132 Da
• Topological Polar Surface Area: 50.100 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 381.000
• 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

What is the purity of this product?

This product is supplied at ≥97% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at 2–8 °C, desiccated. Keep the container tightly closed with desiccant — the material is moisture-sensitive.

How is this product shipped?

This product ships chilled on wet ice. Unpack on arrival and transfer it to the storage condition stated above.

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

The CAS Number is 90525-56-7, the molecular formula is C16H18FNO2, and the molecular weight is 275.32 g/mol. InChIKey XKPXEPFCVKWEML-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.