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(S)-(-)-(3-Chloro-2-hydroxypropyl)trimethylammonium chloride - 99%, high purity , CAS No.101396-91-2
Basic Description
Synonyms
(S)-(-)-(3-Chloro-2-hydroxypropyl)trimethylammonium chloride | [(2S)-3-chloro-2-hydroxypropyl]-trimethylazanium;chloride | (S)-3-Chloro-2-hydroxy-N,N,N-trimethylpropan-1-aminium chloride | 1-Propanaminium, 3-chloro-2-hydroxy-N,N,N-trimethyl-, chloride (1:
Specifications & Purity
≥99%
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organic nitrogen compounds
Class
Organonitrogen compounds
Subclass
Quaternary ammonium salts
Intermediate Tree Nodes
Not available
Direct Parent
Cholines
Alternative Parents
Tetraalkylammonium salts Secondary alcohols Chlorohydrins 1,2-aminoalcohols Organopnictogen compounds Organochlorides Organic zwitterions Organic chloride salts Hydrocarbon derivatives Alkyl chlorides
Molecular Framework
Aliphatic acyclic compounds
Substituents
Choline - Tetraalkylammonium salt - 1,2-aminoalcohol - Chlorohydrin - Halohydrin - Secondary alcohol - Organic oxygen compound - Organic zwitterion - Organic salt - Organooxygen compound - Organochloride - Organohalogen compound - Organic chloride salt - Hydrocarbon derivative - Organopnictogen compound - Amine - Alkyl halide - Alkyl chloride - Alcohol - Aliphatic acyclic compound
Description
This compound belongs to the class of organic compounds known as cholines. These are organic compounds containing a N,N,N-trimethylethanolammonium cation.
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
Pubchem Sid
488193979
Pubchem Sid Url
https://pubchem.ncbi.nlm.nih.gov/substance/488193979
IUPAC Name
[(2S)-3-chloro-2-hydroxypropyl]-trimethylazanium;chloride
INCHI
InChI=1S/C6H15ClNO.ClH/c1-8(2,3)5-6(9)4-7;/h6,9H,4-5H2,1-3H3;1H/q+1;/p-1/t6-;/m1./s1
InChIKey
CSPHGSFZFWKVDL-FYZOBXCZSA-M
Smiles
C[N+](C)(C)CC(CCl)O.[Cl-]
Isomeric SMILES
C[N+](C)(C)C[C@@H](CCl)O.[Cl-]
WGK Germany
3
Molecular Weight
188.1
Reaxy-Rn
6576172
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6576172&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Sensitivity
moisture sensitive
Specific Rotation[α]
[α]25/D −29°, c = 1 in H2O
Melt Point(°C)
210℃
Molecular Weight
188.090 g/mol
XLogP3
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
3
Exact Mass
187.053 Da
Monoisotopic Mass
187.053 Da
Topological Polar Surface Area
20.200 Ų
Heavy Atom Count
10
Formal Charge
0
Complexity
79.600
Isotope Atom Count
0
Defined Atom Stereocenter Count
1
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
2
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