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

• ChemBase ID: 140638
• Molecular Formular: C8H9NO2
• Molecular Mass: 151.16256
• Monoisotopic Mass: 151.06332853
• SMILES: CC(=O)c1cccc(n1)OC
• Canonical SMILES: COc1cccc(n1)C(=O)C
• InChI: InChI=1S/C8H9NO2/c1-6(10)7-4-3-5-8(9-7)11-2/h3-5H,1-2H3
• InChIKey: XPJALZRCJQKJKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 21190-93-2
• MDL Number: MFCD08276836
• PubChem SID: 162234879; 24884592
• PubChem CID: 13642086

CALCULATED PROPERTIES

• Acid pKa: 14.87587
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1358516
• LogD (pH = 7.4): 1.1358575
• Log P: 1.1358575
• Molar Refractivity: 40.7086 cm^3
• Polarizability: 15.700865 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 40-44 °C
• Boiling Point: 85 °C/0.2 mmHg
• Flash Point: 201.2 °F; 94 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

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

DETAILS

Sigma Aldrich - 662542

Packaging
1, 5 g in glass bottle