3-(pyridin-2-yl)propan-1-ol

• ChemBase ID: 145528
• Molecular Formular: C8H11NO
• Molecular Mass: 137.17904
• Monoisotopic Mass: 137.08406398
• SMILES: c1ccnc(c1)CCCO
• Canonical SMILES: OCCCc1ccccn1
• InChI: InChI=1S/C8H11NO/c10-7-3-5-8-4-1-2-6-9-8/h1-2,4,6,10H,3,5,7H2
• InChIKey: FVZXYJDGVYLMDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyridin-2-yl)propan-1-ol
• IUPAC Traditional name: 2-pyridinepropanol
• Synonyms: 3-(2-Pyridyl)-1-propanol; 2-Pyridinepropanol; 3-(Pyridin-2-yl)propan-1-ol; 3-(2-吡啶基)-1-丙醇; 2-吡啶丙醇

Database IDs

• CAS Number: 2859-68-9
• EC Number: 220-676-2
• MDL Number: MFCD00051503
• PubChem SID: 24898819; 162239733
• PubChem CID: 72922

CALCULATED PROPERTIES

• Acid pKa: 15.960593
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.2764586
• LogD (pH = 7.4): 0.58924353
• Log P: 0.59536946
• Molar Refractivity: 39.6492 cm^3
• Polarizability: 15.49429 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 100-102 °C/2 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.066 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5295(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• 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 - P71002

Packaging
25 g in glass bottle