1-(pyridin-2-yl)ethan-1-one

• ChemBase ID: 70356
• Molecular Formular: C7H7NO
• Molecular Mass: 121.13658
• Monoisotopic Mass: 121.05276385
• SMILES: C(=O)(C)c1ccccn1
• Canonical SMILES: CC(=O)c1ccccn1
• InChI: InChI=1S/C7H7NO/c1-6(9)7-4-2-3-5-8-7/h2-5H,1H3
• InChIKey: AJKVQEKCUACUMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridin-2-yl)ethan-1-one
• IUPAC Traditional name: 2-acetylpyridine; acetazine
• Synonyms: 1-(Pyridin-2-yl)ethanone; 2-Acetylpyridine 97%; 2-Pyridylmethyl ketone; Methyl 2-pyridyl ketone; 2-ACETYLPYRIDINE; 2-Acetylpyridine; 甲基-2-吡啶基酮; 2-乙酰基吡啶

Database IDs

• CAS Number: 1122-62-9
• EC Number: 214-355-6
• MDL Number: MFCD00006303
• Beilstein Number: 107759
• PubChem SID: 24845167; 162036076; 24874856; 24901587; 24890624
• PubChem CID: 14286; 24901587
• CHEMBL: 89445
• Chemspider ID: 13648
• FEMA ID: 3251
• Wikipedia Title: 2-Acetylpyridine
• Council of Europe Number: 2315
• Flavis Number: 14.038

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 14.990135
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.6983365
• LogD (pH = 7.4): 0.699062
• Log P: 0.6990712
• Molar Refractivity: 33.9319 cm^3
• Polarizability: 13.167904 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1

PROPERTIES

Physical Property

• Melting Point: 8-10°C
• Boiling Point: 188-189 °C; 188-189 °C(lit.); 189-190°C; 67-69°C/10mm
• Flash Point: 163.4 °F; 73 °C; 76°C(169°F)
• Density: 1.08 g/mL at 25 °C(lit.); 1.082
• Refractive Index: 1.5220; n20/D 1.521(lit.); n20/D 1.522
• Organoleptic: oily

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: IRRITANT; Irritant
• RTECS: OB5310000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; 36/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H227; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280G-P305+P351+P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98.0% (GC); ≥99%; ≥99.5% (GC); 95+%; 98%
• Grade: analytical standard; FG; Halal; Kosher; NI; purum
• Shelf Life: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C7H7NO

DETAILS

MP Biomedicals - 05204549

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02150243

1 ml=approx. 1.08 g

Sigma Aldrich - W325104

Packaging
1 kg in aluminum bottle
1 sample in glass bottle
100 g in aluminum bottle
5, 10, 25 kg in poly drum

Sigma Aldrich - A21002

Packaging
25, 100 g in glass bottle