(S)-2,4-Dichloro-α-(chloromethyl)benzyl Alcohol - ≥98% , CAS No.126534-31-4

CAS: 126534-31-4 Cat. No.: S359423 Molecular Weight: 225.49 EC Number: 992-547-5

GRADE & PURITY ≥98%

Synonyms

(S)-2,4-Dichloro-α-(chloromethyl)benzyl Alcohol | (S)-2-Chloro-1-(2,4-dichlorophenyl)ethanol | (1S)-2-chloro-1-(2,4-dichlorophenyl)ethanol | (S)-alpha-(Chloromethyl)-2,4-dichlorobenzyl alcohol | (1S)-2-chloro-1-(2,4-dichlorophenyl)ethan-1-ol

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

(S)-2, 4-Dichloro-α-(chloromethyl)benzyl Alcohol | (S)-2-Chloro-1-(2, 4-dichlorophenyl)ethanol | (1S)-2-chloro-1-(2, 4-dichlorophenyl)ethanol | (S)-alpha-(Chloromethyl)-2, 4-dichlorobenzyl alcohol | (1S)-2-chloro-1-(2, 4-dichlorophenyl)ethan-1-ol

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488195356
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488195356
• Canonical Smiles: C1=CC(=C(C=C1Cl)Cl)C(CCl)O
• IUPAC Name: (1S)-2-chloro-1-(2,4-dichlorophenyl)ethanol
• InChIKey: XHEPANNURIQWRM-MRVPVSSYSA-N
• INCHI: 1S/C8H7Cl3O/c9-4-8(12)6-2-1-5(10)3-7(6)11/h1-3,8,12H,4H2/t8-/m1/s1
• Isomeric SMILES: C1=CC(=C(C=C1Cl)Cl)[C@@H](CCl)O
• Molecular Weight: 225.49
• Reaxy-Rn: 1948828
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1948828&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Halobenzenes
        • Level5 Chlorobenzenes
          • Level6 Dichlorobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Chlorobenzenes
• Direct Parent: Dichlorobenzenes
• Alternative Parents: Aryl chlorides Secondary alcohols Chlorohydrins Organochlorides Hydrocarbon derivatives Aromatic alcohols Alkyl chlorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 1,3-dichlorobenzene - Aryl chloride - Aryl halide - Chlorohydrin - Halohydrin - Secondary alcohol - Organohalogen compound - Alkyl chloride - Aromatic alcohol - Alcohol - Hydrocarbon derivative - Organic oxygen compound - Organochloride - Organooxygen compound - Alkyl halide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dichlorobenzenes. These are compounds containing a benzene with exactly two chlorine atoms attached to it.
• 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

• Specific Rotation[α]: +55.0 to +61.0 deg(C=1.2, CHCL3)
• Melt Point(°C): 60.0 to 64.0 °C
• Molecular Weight: 225.500 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 223.956 Da
• Monoisotopic Mass: 223.956 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 142.000
• 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: 1