2-(3-methoxyphenyl)ethan-1-ol

• ChemBase ID: 87233
• Molecular Formular: C9H12O2
• Molecular Mass: 152.19038
• Monoisotopic Mass: 152.08372962
• SMILES: OCCc1cc(ccc1)OC
• Canonical SMILES: OCCc1cccc(c1)OC
• InChI: InChI=1S/C9H12O2/c1-11-9-4-2-3-8(7-9)5-6-10/h2-4,7,10H,5-6H2,1H3
• InChIKey: UPPGEJSCUZMCMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methoxyphenyl)ethan-1-ol
• IUPAC Traditional name: 2-(3-methoxyphenyl)ethanol
• Synonyms: 3-Methoxyphenethyl alcohol; 2-(3-Methoxyphenyl)ethanol; 3-Methoxyphenethyl alcohol; 3-Methoxyphenethyl Alcohol; 3-Methoxybenzeneethanol; 1-(2-Hydroxyethyl)-3-methoxybenzene; 2-(3-Methoxyphenyl)-1-ethanol; 2-(m-Methoxyphenyl)ethanol; NSC 55877; m-Methoxyphenethyl Alcohol; 2-(3-Methoxyphenyl)ethanol; 2-(3-甲氧基苯基)乙醇; 3-甲氧基苯乙醇

Database IDs

• CAS Number: 5020-41-7
• EC Number: 225-705-2
• MDL Number: MFCD00002893
• Beilstein Number: 1863114
• PubChem SID: 162074349; 24851294; 24883843
• PubChem CID: 78724

CALCULATED PROPERTIES

• Acid pKa: 15.858549
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3368859
• LogD (pH = 7.4): 1.3368859
• Log P: 1.3368859
• Molar Refractivity: 44.0921 cm^3
• Polarizability: 17.066784 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Colorless Oil
• Boiling Point: 141-143 °C/12 mmHg(lit.); 141-143°C/12mm; 141-143°C
• Flash Point: >113 °C; >235.4 °F; 113°C
• Density: 1.075; 1.075 g/mL at 25 °C(lit.)
• Refractive Index: 1.538; n20/D 1.538; n20/D 1.538(lit.)

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: Irritant
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: ≥97.0% (GC); 97%
• Grade: purum
• Linear Formula: CH3OC6H4CH2CH2OH

DETAILS

Sigma Aldrich - 187933

Packaging
1, 5, 25 g in glass bottle

Toronto Research Chemicals - M266130

A metabolite of Dopamine analogs.

REFERENCES

• Goodwin, B.L., et al.: Xenobiotica, 24, 129 (1994)