3-(pyridin-4-yl)propan-1-ol

• ChemBase ID: 146437
• Molecular Formular: C8H11NO
• Molecular Mass: 137.17904
• Monoisotopic Mass: 137.08406398
• SMILES: c1cnccc1CCCO
• Canonical SMILES: OCCCc1ccncc1
• InChI: InChI=1S/C8H11NO/c10-7-1-2-8-3-5-9-6-4-8/h3-6,10H,1-2,7H2
• InChIKey: PZVZGDBCMQBRMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyridin-4-yl)propan-1-ol
• IUPAC Traditional name: 4-pyridinepropanol
• Synonyms: 3-(Pyridin-4-yl)propan-1-ol; 3-(4-Pyridyl)-1-propanol; 4-Pyridinepropanol; 4-Pyridinepropanol; 3-(4-吡啶基)-1-丙醇; 4-吡啶丙醇

Database IDs

• CAS Number: 2629-72-3
• EC Number: 220-107-8
• MDL Number: MFCD00047457
• PubChem SID: 162240633; 24864041
• PubChem CID: 72923

CALCULATED PROPERTIES

• Acid pKa: 15.963384
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.37532064
• LogD (pH = 7.4): 0.7137829
• Log P: 0.7214535
• Molar Refractivity: 40.073 cm^3
• Polarizability: 15.492379 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 35-39 °C(lit.)
• Boiling Point: 289 °C(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.061 g/mL at 25 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95+%; 96%; 97%
• Empirical Formula (Hill Notation): C8H11NO

DETAILS

Sigma Aldrich - 385646

Application
Used to construct a linear axle containing perfluoro stoppers in the synthesis of a rotaxane from dibenzo-24-crown-8.1
Packaging
100, 500 g in glass bottle