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

• ChemBase ID: 73525
• Molecular Formular: C7H9NO
• Molecular Mass: 123.15246
• Monoisotopic Mass: 123.06841391
• SMILES: n1ccc(cc1)C(O)C
• Canonical SMILES: CC(c1ccncc1)O
• InChI: InChI=1S/C7H9NO/c1-6(9)7-2-4-8-5-3-7/h2-6,9H,1H3
• InChIKey: HVOAMIOKNARIMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridin-4-yl)ethan-1-ol
• IUPAC Traditional name: 1-(pyridin-4-yl)ethanol
• Synonyms: (±)-1-(4-Pyridyl)ethanol; (±)-α-Methyl-4-pyridinemethanol; (Pyridin-4-yl)ethan-1-ol; 4-(2-Hydroxyethyl)pyridine; 1-(Pyridin-4-yl)ethanol; (±)-alpha-Methyl-4-pyridine-methanol; 4-(1-Hydroxyethyl)pyridine; 1-(pyridin-4-yl)ethan-1-ol; (±)-1-(4-吡啶基)乙醇; (±)-α-甲基-4-吡啶甲醇

Database IDs

• CAS Number: 42732-22-9; 23389-75-5
• MDL Number: MFCD00077867
• Beilstein Number: 109820
• PubChem SID: 162038444; 24888062
• PubChem CID: 90919

CALCULATED PROPERTIES

• Acid pKa: 14.627637
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.30163038
• LogD (pH = 7.4): 0.403289
• Log P: 0.40479866
• Molar Refractivity: 35.1358 cm^3
• Polarizability: 13.722554 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 51-55 °C; 51-55°C; 67 - 69°C
• Hydrophobicity(logP): -0.084

Safety Information

• Storage Warning: Toxic
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (GC); 95%; 97%
• Empirical Formula (Hill Notation): C7H9NO

DETAILS

Sigma Aldrich - 82904

Packaging
10 g in glass bottle