(S)-(+)-1-(2-Chlorophenyl)-1,2-ethanediol - ≥96% , CAS No.133082-13-0

CAS: 133082-13-0 Cat. No.: S138159 Molecular Weight: 172.61 PubChem CID: 2733674

GRADE & PURITY ≥96%

Synonyms

DS-13424 | FD1211 | (1S)-1-(2-chlorophenyl)ethane-1,2-diol;(S)-1-(2-Chlorophenyl)-1,2-ethanediol | (1S)-1-(2-chlorophenyl)ethane-1,2-diol | 1,2-Ethanediol, 1-(2-chlorophenyl)-, (1S)- | 1,2-Ethanediol,1-(2-chlorophenyl)-, (1S)- | DTXSID60369968 | MFCD01863

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

DS-13424 | FD1211 | (1S)-1-(2-chlorophenyl)ethane-1, 2-diol;(S)-1-(2-Chlorophenyl)-1, 2-ethanediol | (1S)-1-(2-chlorophenyl)ethane-1, 2-diol | 1, 2-Ethanediol, 1-(2-chlorophenyl)-, (1S)- | 1, 2-Ethanediol, 1-(2-chlorophenyl)-, (1S)- | DTXSID60369968 | MFCD01863

Specifications & Purity

≥96%

Storage

Room temperature

Shipped In

Normal

Purity

≥96%

Names and Identifiers

• Pubchem Sid: 504761022
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504761022
• Canonical Smiles: C1=CC=C(C(=C1)C(CO)O)Cl
• IUPAC Name: (1S)-1-(2-chlorophenyl)ethane-1,2-diol
• InChIKey: YGOPULMDEZVJGI-MRVPVSSYSA-N
• INCHI: 1S/C8H9ClO2/c9-7-4-2-1-3-6(7)8(11)5-10/h1-4,8,10-11H,5H2/t8-/m1/s1
• Isomeric SMILES: C1=CC=C(C(=C1)[C@@H](CO)O)Cl
• WGK Germany: 3
• PubChem CID: 2733674
• Molecular Weight: 172.61

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Halobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Chlorobenzenes
• Alternative Parents: Aryl chlorides Secondary alcohols 1,2-diols Primary alcohols Organochlorides Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Chlorobenzene - Aryl halide - Aryl chloride - Secondary alcohol - 1,2-diol - Organic oxygen compound - Hydrocarbon derivative - Aromatic alcohol - Primary alcohol - Organooxygen compound - Organochloride - Organohalogen compound - Alcohol - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as chlorobenzenes. These are compounds containing one or more chlorine atoms attached to a benzene moiety.
• 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

• Flash Point(°F): 226.4 °F
• Flash Point(°C): 108 °C
• Molecular Weight: 172.610 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 172.029 Da
• Monoisotopic Mass: 172.029 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 119.000
• 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

References

1. Xiaoqian Chang, Yuepeng Wang, Yanfei Zhao, Ying Wang, Rongxiang Li, Zhengang Ke, Penglei Chen, Zhimin Liu.  (2023)  Hydrogen bonding-catalyzed synthesis of 1,4-dioxanes from dehydrative cyclization of vicinal diols in ionic liquids.  NEW JOURNAL OF CHEMISTRY,  47  (15): (7299-7304).  [PMID:] [10.1039/D3NJ00097D]