1-phenylethane-1,2-diol

• ChemBase ID: 111005
• Molecular Formular: C8H10O2
• Molecular Mass: 138.1638
• Monoisotopic Mass: 138.06807956
• SMILES: OCC(O)c1ccccc1
• 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-phenylethane-1,2-diol
• IUPAC Traditional name: 1,2-ethanediol, 1-phenyl-
• Synonyms: 1-Phenylethane-1,2-diol; (±)-Phenylethylene glycol; (±)-1-Phenyl-1,2-ethanediol; 1-Phenyl-1,2-ethanediol; 1-PHENYL-1,2-ETHANEDIOL; (±)-1-Phenyl-1,2-ethanediol; (+/-)-Styrene glycol; 1-Phenyl-1,2-ethanediol; (1,2-Dihydroxyethyl)benzene; (RS)-1-Phenyl-1,2-ethanediol; (±)-Phenyl glycol; (±)-Phenyl-1,2-ethanediol; (±)-Styrene Glycol; 1,2-Dihydroxy-1-phenylethane; 1,2-Dihydroxy-2-phenylethane; 1-Phenylethylene Glycol; rac Styrene Glycol; (±)-1-苯基-1,2-乙二醇; (±)-苯乙二醇; 1-苯基-1,2-乙二醇; (±)-1-苯基-1,2-乙二醇; (±)-1-苯基-1,2- 乙二醇

Database IDs

• CAS Number: 93-56-1
• EC Number: 202-258-1
• MDL Number: MFCD00003546
• Beilstein Number: 1306723
• Merck Index: 148861
• PubChem SID: 24898323; 24887135; 162096209
• PubChem CID: 7149

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: 15.2415085 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64-66 °C; 66-68 °C(lit.); 66-68°C
• Boiling Point: 272-274 °C/760 mmHg(lit.); 272-274°C
• Flash Point: 160°C(320°F)

Safety Information

• RTECS: KI2500000
• German water hazard class: 3
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (HPLC); 95+%; 97%
• Grade: purum
• Linear Formula: C6H5CH(OH)CH2OH

DETAILS

MP Biomedicals - 05217376

MP Biomedicals Rare Chemical collection

Sigma Aldrich - P24055

Packaging
100 g in poly bottle
5 g in glass bottle

Toronto Research Chemicals - S687810

A metabolite of Styrene (S687790) in mammals.

REFERENCES

• Shen, S., et al.: Drug Metab. Dispos., 38, 1934 (2010)
• May be used to protect carbonyl groups as acetals (4-phenyl-1,3-dioxolanes) which can be cleaved electrolytically: J. Chem. Soc., Chem. Commun., 1484 (1985).