1-(6-methoxypyridin-3-yl)ethan-1-one

• ChemBase ID: 139429
• Molecular Formular: C8H9NO2
• Molecular Mass: 151.16256
• Monoisotopic Mass: 151.06332853
• SMILES: CC(=O)c1ccc(nc1)OC
• Canonical SMILES: COc1ccc(cn1)C(=O)C
• InChI: InChI=1S/C8H9NO2/c1-6(10)7-3-4-8(11-2)9-5-7/h3-5H,1-2H3
• InChIKey: RYOQZXOVBJIUSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-methoxypyridin-3-yl)ethan-1-one
• IUPAC Traditional name: 1-(6-methoxypyridin-3-yl)ethanone
• Synonyms: 5-Acetyl-2-methoxypyridine; 1-(6-Methoxypyridin-3-yl)ethanone; 5-ACETYL-2-METHOXYPYRIDINE; 5-乙酰基-2-甲氧基吡啶

Database IDs

• CAS Number: 213193-32-9
• MDL Number: MFCD05664350
• PubChem SID: 24881717; 162233677
• PubChem CID: 10534837

CALCULATED PROPERTIES

• Acid pKa: 15.781201
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7499553
• LogD (pH = 7.4): 0.7500065
• Log P: 0.75000715
• Molar Refractivity: 41.0806 cm^3
• Polarizability: 15.695562 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 53-57 °C(lit.)

Safety Information

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

Product Information

• Purity: 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C8H9NO2

DETAILS

Sigma Aldrich - 597767

Packaging
1, 5 g in glass bottle