1-(pyridin-4-yl)ethan-1-one

• ChemBase ID: 70449
• Molecular Formular: C7H7NO
• Molecular Mass: 121.13658
• Monoisotopic Mass: 121.05276385
• SMILES: C(=O)(C)c1ccncc1
• Canonical SMILES: CC(=O)c1ccncc1
• InChI: InChI=1S/C7H7NO/c1-6(9)7-2-4-8-5-3-7/h2-5H,1H3
• InChIKey: WMQUKDQWMMOHSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridin-4-yl)ethan-1-one
• IUPAC Traditional name: 4-acetylpyridine
• Synonyms: Methyl 4-pyridyl ketone; 4-Acetylpyridine; 4-Acetylpyridine 97%; 1-(pyridin-4-yl)ethanone; 4-Acetylpyridine; 甲基-4-吡啶基酮; 4-乙酰基吡啶

Database IDs

• CAS Number: 1122-54-9
• EC Number: 214-350-9
• MDL Number: MFCD00006433
• Beilstein Number: 107629
• PubChem SID: 24890629; 24845169; 162036165
• PubChem CID: 14282

CALCULATED PROPERTIES

• Acid pKa: 15.807909
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.3116577
• LogD (pH = 7.4): 0.3132012
• Log P: 0.31322092
• Molar Refractivity: 34.3039 cm^3
• Polarizability: 13.163007 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: brown-yellowish
• Melting Point: 13-16 °C(lit.); 13-16°C; 14-16°C
• Boiling Point: 210-212°C; 212 °C(lit.); 75-77°C
• Flash Point: 104 °C; 104°C; 104°C(219°F); 219.2 °F
• Density: 1.095; 1.095 g/mL at 25 °C(lit.); 1.10 g/ml; 1.103
• Refractive Index: 1.5350; n20/D 1.529; n20/D 1.529(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant
• RTECS: OB5426000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; R:36/37/38
• Safety Statements: 26-36; 26-37; S:20-25-26-37/39
• TSCA Listed: false; 是
• 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: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥98.0% (GC); 95+%; 97%; 98%
• Grade: purum
• Empirical Formula (Hill Notation): C7H7NO

DETAILS

MP Biomedicals - 02150244

1 ml = approx. 1.10 g

MP Biomedicals - 05206413

MP Biomedicals Rare Chemical collection

Sigma Aldrich - A21401

Packaging
10, 100 g in glass bottle