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

CAS: 101396-91-2 Cat. No.: I165411 Peso molecular: 188.1 Número EC: 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

Sinónimos

(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:

Especificaciones y pureza

≥99%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥99%

Nombres e identificadores

• Pubchem Sid: 488193979
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488193979
• Sonrisas canónicas: 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
• Isómeros SMILES: C[N+](C)(C)C[C@@H](CCl)O.[Cl-]
• WGK Alemania: 3
• Peso molecular: 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
    • Clase Organonitrogen compounds
      • Subclass Quaternary ammonium salts

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Clase: 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
• Descripción: 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

Propiedades químicas y físicas

• Sensibilidad: moisture sensitive
• Rotación específica [α]: [α]25/D −29°, c = 1 in H2O
• Punto de fusión (°C): 210℃
• Peso molecular: 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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