(S)-(-)-(3-Chloro-2-hydroxypropyl)trimethylammonium chloride - ≥99% , CAS No.101396-91-2

CAS: 101396-91-2 Cat. No.: I165411 Molecular Weight: 188.1 EC Number: 626-125-6

GRADE & PURITY ≥99%

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:

Storage

Room temperature

Shipped In

Normal

Specifications

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

Room temperature

Shipped In

Normal

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 488193979
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488193979
• Canonical Smiles: C[N+](C)(C)CC(CCl)O.[Cl-]
• IUPAC Name: [(2S)-3-chloro-2-hydroxypropyl]-trimethylazanium;chloride
• InChIKey: CSPHGSFZFWKVDL-FYZOBXCZSA-M
• 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
• 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=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Quaternary ammonium salts

• 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.

DOI: 10.1186/s13321-016-0174-y

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
• 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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