2-(pyridin-4-yl)ethan-1-ol

• ChemBase ID: 76867
• Molecular Formular: C7H9NO
• Molecular Mass: 123.15246
• Monoisotopic Mass: 123.06841391
• SMILES: n1ccc(cc1)CCO
• Canonical SMILES: OCCc1ccncc1
• InChI: InChI=1S/C7H9NO/c9-6-3-7-1-4-8-5-2-7/h1-2,4-5,9H,3,6H2
• InChIKey: DWPYQDGDWBKJQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-4-yl)ethan-1-ol
• IUPAC Traditional name: 4-pyridineethanol
• Synonyms: 4-Pyridineethanol; 4-(2-Hydroxyethyl)pyridine; 2-(4-Pyridyl)ethanol; 2-(Pyridin-4-yl)ethan-1-ol; 4-(2-Hydroxyethyl)pyridine; 4-吡啶乙醇; 4-(2-羟乙基)吡啶; 4-2-羟乙基吡啶

Database IDs

• CAS Number: 5344-27-4
• EC Number: 226-286-9
• MDL Number: MFCD00129038
• Beilstein Number: 111361
• PubChem SID: 162041769
• PubChem CID: 72921

CALCULATED PROPERTIES

• Acid pKa: 15.833904
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.033285733
• LogD (pH = 7.4): 0.2724095
• Log P: 0.27688482
• Molar Refractivity: 35.472 cm^3
• Polarizability: 13.648953 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 8-10°C; 8-10°C
• Boiling Point: 121-122°C/2mm; 121-122°C/2mm; 150-155 °C/10 mmHg(lit.)
• Flash Point: 165 °F; 74 °C; 92°C; 92°C(197°F)
• Density: 1.09 g/mL at 25 °C(lit.); 1.093
• Refractive Index: 1.5380; n20/D 1.54(lit.)

Safety Information

• Storage Warning: Hygroscopic; Irritant/Store under Argon
• RTECS: UT2971000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335-H227-H303
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C7H9NO

REFERENCES

• Reagent for protection of carboxyl groups as their 2-(4-pyridyl)ethyl esters, by reaction with the acid chloride: Tetrahedron Lett., 25, 1223 (1984). See preceding entry under 2-isomer. See also 4-Vinylpyridine, L13316.