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2-methylazetidin-3-ol; trifluoroacetic acid - 97%, high purity , CAS No.1630906-69-2
Basic Description
Synonyms
1630906-69-2 | 2-methylazetidin-3-ol; trifluoroacetic acid | 2-Methylazetidin-3-ol trifluoroacetate | 2-Methylazetidin-3-ol trifluoroacetic acid | 2-Methylazetidin-3-ol with 2,2,2-trifluoroacetate | 2-methylazetidin-3-ol;2,2,2-trifluoroacetic acid | 2-Methylazetidin-
Specifications & Purity
≥97%
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Subclass
Alpha-halocarboxylic acids and derivatives
Intermediate Tree Nodes
Not available
Direct Parent
Alpha-halocarboxylic acids
Alternative Parents
Secondary alcohols Azetidines 1,2-aminoalcohols Monocarboxylic acids and derivatives Dialkylamines Carboxylic acids Azacyclic compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
Molecular Framework
Not available
Substituents
Alpha-halocarboxylic acid - 1,2-aminoalcohol - Azetidine - Secondary alcohol - Carboxylic acid - Azacycle - Organoheterocyclic compound - Secondary amine - Secondary aliphatic amine - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organofluoride - Organohalogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Amine - Organic oxygen compound - Alkyl halide - Alkyl fluoride - Alcohol - Aliphatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as alpha-halocarboxylic acids. These are carboxylic acids containing a halogen atom bonded to the alpha carbon atom.
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
2-methylazetidin-3-ol;2,2,2-trifluoroacetic acid
INCHI
InChI=1S/C4H9NO.C2HF3O2/c1-3-4(6)2-5-3;3-2(4,5)1(6)7/h3-6H,2H2,1H3;(H,6,7)
InChIKey
KPIBUMBDQAVGQC-UHFFFAOYSA-N
Smiles
CC1C(CN1)O.C(=O)(C(F)(F)F)O
Isomeric SMILES
CC1C(CN1)O.C(=O)(C(F)(F)F)O
PubChem CID
91800939
Molecular Weight
201.145
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
201.140 g/mol
XLogP3
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
7
Rotatable Bond Count
0
Exact Mass
201.061 Da
Monoisotopic Mass
201.061 Da
Topological Polar Surface Area
69.600 Ų
Heavy Atom Count
13
Formal Charge
0
Complexity
139.000
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
2
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