(±)-1-Phenyl-1，2-ethanediol - ≥98% , CAS No.93-56-1

CAS: 93-56-1 Cat. No.: P112689 Molecular Weight: 138.16 Beilstein Registry Number: 1306723 EC Number: 202-258-1

GRADE & PURITY ≥98%

Synonyms

AKOS004903345 | FT-0604449 | alpha,beta-Dihydroxyethylbenzene | Phenylethanediol | MFCD00003546 | Styrolyl alcohol | 2-phenyl-2-hydroxyethanol | SY017543 | CAS-93-56-1 | 1-Phenyl-1,2-ethanediol, 97% | 1-Phenyl-1,2-ethanediol | Phenylethane-1,2-diol | .alp

Storage

Room temperature,Desiccated,Cool

Shipped In

Normal

Specifications

Synonyms

AKOS004903345 | FT-0604449 | alpha, beta-Dihydroxyethylbenzene | Phenylethanediol | MFCD00003546 | Styrolyl alcohol | 2-phenyl-2-hydroxyethanol | SY017543 | CAS-93-56-1 | 1-Phenyl-1, 2-ethanediol, 97% | 1-Phenyl-1, 2-ethanediol | Phenylethane-1, 2-diol | .alp

Specifications & Purity

≥98%

Storage

Room temperature, Desiccated, Cool

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488180313
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488180313
• Canonical Smiles: C1=CC=C(C=C1)C(CO)O
• IUPAC Name: 1-phenylethane-1,2-diol
• InChIKey: PWMWNFMRSKOCEY-UHFFFAOYSA-N
• INCHI: 1S/C8H10O2/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8-10H,6H2
• Isomeric SMILES: C1=CC=C(C=C1)C(CO)O
• WGK Germany: 3
• RTECS: KI2500000
• Molecular Weight: 138.16
• Beilstein: 1306723
• Reaxy-Rn: 1306723
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1306723&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzene and substituted derivatives
• Alternative Parents: Secondary alcohols 1,2-diols Primary alcohols Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Monocyclic benzene moiety - Secondary alcohol - 1,2-diol - Organic oxygen compound - Hydrocarbon derivative - Aromatic alcohol - Primary alcohol - Organooxygen compound - Alcohol - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
• 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

Associated Targets(Human)

HT-29 (80576 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solubility in water: Completely soluble; Very soluble in Benzene,Alcohol,Chloroform,Ether
• Flash Point(°F): 320°F
• Flash Point(°C): 160℃
• Boil Point(°C): 272-274°C
• Melt Point(°C): 67-68°C
• Molecular Weight: 138.160 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 138.068 Da
• Monoisotopic Mass: 138.068 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 87.300
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• 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. Ping Wei, Ze-Wang Guo, Xiao-Ling Wu, Shan Liang, Xiao-Yang Ou, Pei Xu, Min-Hua Zong, Ji-Guo Yang, Wen-Yong Lou.  (2019)  Significantly enhancing the biocatalytic synthesis of chiral alcohols by semi-rationally engineering an anti-Prelog carbonyl reductase from Acetobacter sp. CCTCC M209061.  Molecular Catalysis,      [PMID:] [10.1016/j.mcat.2019.110613]

2. Shaoyuan Guo, Xinli Tong, Jipeng Wang, Hang Tang.  (2024)  Selective aerobic oxidative C–C bond cleavage using a high-entropy oxide-derived multimetallic catalyst.  Reaction Chemistry & Engineering,      [PMID:] [10.1039/D3RE00525A]