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

• ChemBase ID: 69838
• Molecular Formular: C7H7NO
• Molecular Mass: 121.13658
• Monoisotopic Mass: 121.05276385
• SMILES: c1c(cccn1)C(=O)C
• Canonical SMILES: CC(=O)c1cccnc1
• InChI: InChI=1S/C7H7NO/c1-6(9)7-3-2-4-8-5-7/h2-5H,1H3
• InChIKey: WEGYGNROSJDEIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridin-3-yl)ethan-1-one
• IUPAC Traditional name: 3-acetylpyridine
• Synonyms: 3-Acetylpyridine; 3-Acetylpyridine; 3-Acetylpyridine 97%; 1-(3-Pyridinyl)ethanone; 3-Pyridinyl Methyl Ketone; NSC 761; β-Acetylpyridine; Methyl 3-pyridyl ketone; 甲基-3-吡啶基酮; 3-乙酰基吡啶

Database IDs

• CAS Number: 350-03-8
• EC Number: 206-496-7
• MDL Number: MFCD00006396
• Beilstein Number: 107751
• Merck Index: 146116
• PubChem SID: 24845761; 24890625; 162035563; 24901696; 24845168
• PubChem CID: 9589
• FEMA ID: 3424
• Council of Europe Number: 2316
• Flavis Number: 14.039

CALCULATED PROPERTIES

• Acid pKa: 15.553819
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.30513462
• LogD (pH = 7.4): 0.31311795
• Log P: 0.31322092
• Molar Refractivity: 34.3039 cm^3
• Polarizability: 13.1630335 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chlorofrom
• Apperance: Pale Yellow Oil
• Melting Point: 11-13 °C(lit.); 12-13°C
• Boiling Point: 218-220°C; 220 °C(lit.); 97-99°C
• Flash Point: 104 °C; 104°C(219°F); 219.2 °F
• Density: 1.10 g/ml; 1.102 g/mL at 25 °C(lit.); 1.106
• Refractive Index: 1.5350; n20/D 1.534; n20/D 1.534(lit.); n20/D 1.535
• Organoleptic: nutty; sweet

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: IRRITANT; Irritant
• RTECS: OB5425000
• European Hazard Symbols: Toxic (T)
• UN Number: 2810; UN2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; II
• Risk Statements: 25; 25-36/38; R:25
• Safety Statements: 26-36/37-45; 45; S:28-29-36/37/39-45
• TSCA Listed: false; 是
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301; H301-H315-H319
• GHS Precautionary statements: P280H-P305+P351+P338-P309-P310; P301 + P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2810 6.1/PG 3
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002

Product Information

• Purity: ≥99%; ≥96.0% (GC); ≥98%; ≥99.0% (GC); 95+%; 98%
• Grade: analytical standard; FG; Halal; Kosher; NI; purum
• Impurities: ≤0.5% Water (Karl Fischer)
• Shelf Life: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C7H7NO

DETAILS

MP Biomedicals - 05210418

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02100031

Purity: 99+%
Niacin antagonist
1 ml = approx. 1.10 g

Sigma Aldrich - A21207

Packaging
10, 100, 500 g in glass bottle

Sigma Aldrich - W342408

Packaging
1 kg in poly bottle
5kg, 10kg packaged in closed-head poly drums; sample, 1kg packaged in glass bottles
1 sample in glass bottle
100 g in poly bottle
5, 10, 25 kg in poly drum

Sigma Aldrich - 04642

Caution
may discolor to deep yellow on storage