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

• ChemBase ID: 61811
• Molecular Formular: C8H9NO
• Molecular Mass: 135.16316
• Monoisotopic Mass: 135.06841391
• SMILES: c1c(cccn1)C(=O)CC
• Canonical SMILES: CCC(=O)c1cccnc1
• InChI: InChI=1S/C8H9NO/c1-2-8(10)7-4-3-5-9-6-7/h3-6H,2H2,1H3
• InChIKey: VDNKJMUNLKAGAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridin-3-yl)propan-1-one
• IUPAC Traditional name: 1-(pyridin-3-yl)propan-1-one
• Synonyms: Ethyl 3-pyridyl ketone; 3-PYRIDYL ETHYL KETONE; 3-Propionylpyridine; Ethyl 3-pyridyl ketone; 3-Propionylpyridine; 3-丙酰吡啶

Database IDs

• CAS Number: 1570-48-5
• EC Number: 216-380-8
• MDL Number: MFCD00023589
• Beilstein Number: 111365
• PubChem SID: 162027550
• PubChem CID: 74074

CALCULATED PROPERTIES

• Acid pKa: 16.140676
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0058868
• LogD (pH = 7.4): 1.0136566
• Log P: 1.0137568
• Molar Refractivity: 38.9308 cm^3
• Polarizability: 15.004733 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 109-112°C/10mm
• Density: 1.114
• Refractive Index: 1.5240

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P280-P305+P351+P338-P302+P352-P321-P362-P332+P313

Product Information

• Purity: 98+%

DETAILS

MP Biomedicals - 05220690

MP Biomedicals Rare Chemical collection