1-(2H5)phenyl(2H3)ethane-1,2-diol

• ChemBase ID: 177892
• Molecular Formular: C8H10O2
• Molecular Mass: 138.1638
• Monoisotopic Mass: 138.06807956
• SMILES: c1cccc(c1)C(CO)O
• Canonical SMILES: OCC(c1ccccc1)O
• InChI: InChI=1S/C8H10O2/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8-10H,6H2
• InChIKey: PWMWNFMRSKOCEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(^2H₅)phenyl(^2H₃)ethane-1,2-diol
• IUPAC Traditional name: 1-(^2H₅)phenyl(^2H₃)ethane-1,2-diol
• Synonyms: 1-Phenyl-1,2-ethanediol-d8; (1,2-Dihydroxyethyl)benzene-d8; (RS)-1-Phenyl-1,2-ethanediol-d8; (±)-1-Phenyl-1,2-ethanediol-d8; (±)-Phenyl glycol-d8; (±)-Phenyl-1,2-ethanediol-d8; (±)-Styrene Glycol-d8; 1,2-Dihydroxy-1-phenylethane-d8; 1,2-Dihydroxy-2-phenylethane-d8; 1-Phenylethylene Glycol-d8; rac Styrene Glycol-d8

Database IDs

• CAS Number: 871217-81-1
• PubChem SID: 164233802
• PubChem CID: 71752249

CALCULATED PROPERTIES

• Acid pKa: 13.6545925
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.5755611
• LogD (pH = 7.4): 0.57556087
• Log P: 0.5755611
• Molar Refractivity: 38.8364 cm^3
• Polarizability: 15.2652025 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - S687812

A labelled metabolite of Styrene (S687790) in mammals.

REFERENCES

• Shen, S., et al.: Drug Metab. Dispos., 38, 1934 (2010)