1-(6-acetylpyridin-2-yl)ethan-1-one

• ChemBase ID: 15099
• Molecular Formular: C9H9NO2
• Molecular Mass: 163.17326
• Monoisotopic Mass: 163.06332853
• SMILES: n1c(C(=O)C)cccc1C(=O)C
• Canonical SMILES: CC(=O)c1cccc(n1)C(=O)C
• InChI: InChI=1S/C9H9NO2/c1-6(11)8-4-3-5-9(10-8)7(2)12/h3-5H,1-2H3
• InChIKey: BEZVGIHGZPLGBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-acetylpyridin-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(6-acetylpyridin-2-yl)ethanone
• Synonyms: 2,6-Diacetylpyridine; 2,6-Diacetylpyridine 99%; 2,6-Diacetylpyridine; 2,6-二乙酰基吡啶

Database IDs

• CAS Number: 1129-30-2
• EC Number: 214-442-9
• MDL Number: MFCD00006304
• Beilstein Number: 118286
• PubChem SID: 24858994; 24894228; 160978406
• PubChem CID: 70790

CALCULATED PROPERTIES

• Acid pKa: 14.545007
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.6425651
• LogD (pH = 7.4): 0.642569
• Log P: 0.64256907
• Molar Refractivity: 43.9627 cm^3
• Polarizability: 16.920113 Å^3
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78-82°C; 79-82 °C; 79-82 °C(lit.); 79-82°C; 80-82°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (GC); 97%; 98%; 99%
• Grade: purum
• Empirical Formula (Hill Notation): C9H9NO2

DETAILS

MP Biomedicals - 05210171

MP Biomedicals Rare Chemical collection

Sigma Aldrich - D8801

Packaging
1, 5, 25 g in glass bottle