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Methyl 5-cyano-5-(2-fluorophenyl)-2-oxocyclohexanecarboxylate , CAS No.179064-48-3
AVAILABLE TO ORDER
Storage
Room temperature
Shipped In
Normal
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Why this grade
for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Storage & shipping
Room temperature Ships Normal Check lot-specific COA for exact specifications.
Quality documents
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Literature proof
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
Specifications
Storage
Room temperature
Shipped In
Normal
Names and Identifiers
| Canonical Smiles | COC(=O)C1CC(CCC1=O)(C#N)C2=CC=CC=C2F |
|---|---|
| IUPAC Name | methyl 5-cyano-5-(2-fluorophenyl)-2-oxocyclohexane-1-carboxylate |
| InChIKey | IMIFXNDULPJOGF-UHFFFAOYSA-N |
| INCHI | 1S/C15H14FNO3/c1-20-14(19)10-8-15(9-17,7-6-13(10)18)11-4-2-3-5-12(11)16/h2-5,10H,6-8H2,1H3 |
| Molecular Weight | 275.27 |
Documentation
📋 Safety Data Sheet (SDS)
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →✅ Certificate of Analysis (COA)
Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →🔬 Specification Sheet
Full quality attributes and acceptance criteria for this grade.
View spec sheet →Advanced Data
Taxonomic Classification
Taxonomy Tree
- Kingdom Organic compounds
- Superclass Benzenoids
- Class Benzene and substituted derivatives
- Subclass Halobenzenes
- Class Benzene and substituted derivatives
- Superclass Benzenoids
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Halobenzenes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Fluorobenzenes |
| Alternative Parents | Aryl fluorides 1,3-dicarbonyl compounds Methyl esters Cyclic ketones Nitriles Monocarboxylic acids and derivatives Organofluorides Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Fluorobenzene - Aryl fluoride - Aryl halide - 1,3-dicarbonyl compound - Methyl ester - Carboxylic acid ester - Ketone - Cyclic ketone - Nitrile - Carbonitrile - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic nitrogen compound - Cyanide - Carbonyl group - Organic oxide - Hydrocarbon derivative - Organic oxygen compound - Aromatic homomonocyclic compound |
| Description | 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 |
3D Structure
Interactive Chemical Structure Model
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:
Chemical and Physical Properties
| Molecular Weight | 275.270 g/mol |
|---|---|
| XLogP3 | 1.800 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 3 |
| Exact Mass | 275.096 Da |
| Monoisotopic Mass | 275.096 Da |
| Topological Polar Surface Area | 67.200 Ų |
| Heavy Atom Count | 20 |
| Formal Charge | 0 |
| Complexity | 455.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 2 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
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