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Methyl 4-fluoro-2H-3,4,5,6-tetrahydropyran-4-carboxylate , CAS No.1150617-60-9
Basic Description
Synonyms
1150617-60-9 | Methyl 4-fluorotetrahydro-2H-pyran-4-carboxylate | methyl 4-fluorooxane-4-carboxylate | 2H-PYRAN-4-CARBOXYLIC ACID, 4-FLUOROTETRAHYDRO-, METHYL ESTER | Methyl4-fluorotetrahydro-2H-pyran-4-carboxylate | SCHEMBL1565787 | DTXSID10654013 | Methyl 4-fluoro-2H
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Oxanes
Subclass
Not available
Intermediate Tree Nodes
Not available
Direct Parent
Oxanes
Alternative Parents
Methyl esters Alpha-halocarboxylic acid derivatives Oxacyclic compounds Monocarboxylic acids and derivatives Dialkyl ethers Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
Molecular Framework
Aliphatic heteromonocyclic compounds
Substituents
Oxane - Alpha-halocarboxylic acid derivative - Alpha-halocarboxylic acid or derivatives - Methyl ester - Carboxylic acid ester - Carboxylic acid derivative - Dialkyl ether - Ether - Monocarboxylic acid or derivatives - Oxacycle - Alkyl halide - Alkyl fluoride - Hydrocarbon derivative - Carbonyl group - Organic oxygen compound - Organohalogen compound - Organofluoride - Organooxygen compound - Organic oxide - Aliphatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as oxanes. These are compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms.
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.
Names and Identifiers
IUPAC Name
methyl 4-fluorooxane-4-carboxylate
INCHI
InChI=1S/C7H11FO3/c1-10-6(9)7(8)2-4-11-5-3-7/h2-5H2,1H3
InChIKey
MMRSDRAYRVDTJH-UHFFFAOYSA-N
Smiles
COC(=O)C1(CCOCC1)F
Isomeric SMILES
COC(=O)C1(CCOCC1)F
Molecular Weight
162.16
Reaxy-Rn
21316201
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=21316201&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
162.160 g/mol
XLogP3
0.700
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
2
Exact Mass
162.069 Da
Monoisotopic Mass
162.069 Da
Topological Polar Surface Area
35.500 Ų
Heavy Atom Count
11
Formal Charge
0
Complexity
152.000
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
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