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

• ChemBase ID: 71076
• Molecular Formular: C8H11NO
• Molecular Mass: 137.17904
• Monoisotopic Mass: 137.08406398
• SMILES: n1cc(CCCO)ccc1
• Canonical SMILES: OCCCc1cccnc1
• InChI: InChI=1S/C8H11NO/c10-6-2-4-8-3-1-5-9-7-8/h1,3,5,7,10H,2,4,6H2
• InChIKey: ZUGAIMFLQLPTKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 2859-67-8
• EC Number: 220-675-7
• MDL Number: MFCD00006414
• PubChem SID: 24898821; 162036782
• PubChem CID: 17861

CALCULATED PROPERTIES

• Acid pKa: 15.963308
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.4421188
• LogD (pH = 7.4): 0.71598786
• Log P: 0.7214535
• Molar Refractivity: 40.073 cm^3
• Polarizability: 15.493839 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil
• Boiling Point: 130-133 °C/3 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.063 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.53(lit.)

Safety Information

• Storage Warning: IRRITANT
• RTECS: UT7390000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• TSCA Listed: false
• 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: >97%; 98%
• Empirical Formula (Hill Notation): C8H11NO

DETAILS

Sigma Aldrich - P71207

Packaging
25 g in glass bottle