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3,3,3-Trifluoro-3-[(2-tetrahydrofuranyl)methyl]propionic acid, mixture of diastereomers - 97%, high purity , CAS No.480438-81-1
Basic Description
Synonyms
3,3,3-trifluoro-2-(oxolan-2-ylmethyl)propanoic Acid | A827449 | 3,3,3-Trifluoro-3-[(2-tetrahydrofuranyl)methyl]propionic acid | DTXSID40370532 | 3,3,3-Trifluoro-(2-tetrahydrofuranylmethyl)propionic acid | 3,3,3-trifluoro-2-[(oxolan-2-yl)methyl]propanoic a
Specifications & Purity
≥97%
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Tetrahydrofurans
Subclass
Not available
Intermediate Tree Nodes
Not available
Direct Parent
Tetrahydrofurans
Alternative Parents
Oxacyclic compounds Monocarboxylic acids and derivatives Dialkyl ethers Carboxylic acids Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
Molecular Framework
Aliphatic heteromonocyclic compounds
Substituents
Tetrahydrofuran - Carboxylic acid derivative - Carboxylic acid - Dialkyl ether - Ether - Monocarboxylic acid or derivatives - Oxacycle - Organohalogen compound - Carbonyl group - Alkyl halide - Organofluoride - Organooxygen compound - Organic oxygen compound - Alkyl fluoride - Hydrocarbon derivative - Organic oxide - Aliphatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as tetrahydrofurans. These are heterocyclic compounds containing a saturated, aliphatic, five-membered ring where a carbon is replaced by an oxygen.
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
3,3,3-trifluoro-2-(oxolan-2-ylmethyl)propanoic acid
INCHI
InChI=1S/C8H11F3O3/c9-8(10,11)6(7(12)13)4-5-2-1-3-14-5/h5-6H,1-4H2,(H,12,13)
InChIKey
FQJZEDBSHBNUMD-UHFFFAOYSA-N
Smiles
C1CC(OC1)CC(C(=O)O)C(F)(F)F
Isomeric SMILES
C1CC(OC1)CC(C(=O)O)C(F)(F)F
WGK Germany
3
PubChem CID
2734842
Molecular Weight
212.17
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
212.170 g/mol
XLogP3
1.600
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Rotatable Bond Count
3
Exact Mass
212.066 Da
Monoisotopic Mass
212.066 Da
Topological Polar Surface Area
46.500 Ų
Heavy Atom Count
14
Formal Charge
0
Complexity
214.000
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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