1-methyl-1,2-dihydropyridin-2-one

• ChemBase ID: 144761
• Molecular Formular: C6H7NO
• Molecular Mass: 109.12588
• Monoisotopic Mass: 109.05276385
• SMILES: Cn1ccccc1=O
• Canonical SMILES: O=c1ccccn1C
• InChI: InChI=1S/C6H7NO/c1-7-5-3-2-4-6(7)8/h2-5H,1H3
• InChIKey: DVVGIUUJYPYENY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 2(1H)-pyridinone, 1-methyl-
• Synonyms: N-Methyl-2-pyridone; 1-Methylpyridin-2(1H)-one; 1-methyl-1,2-dihydropyridin-2-one; 1-Methyl-2-pyridone; N-甲基-2-吡啶酮; 1-甲基-2-吡啶酮

Database IDs

• CAS Number: 694-85-9
• EC Number: 211-777-2
• MDL Number: MFCD00006520
• Beilstein Number: 107805
• PubChem SID: 24885879; 24897190; 162238973
• PubChem CID: 12755

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.24053797
• LogD (pH = 7.4): 0.24053797
• Log P: 0.24053797
• Molar Refractivity: 32.942 cm^3
• Polarizability: 11.777422 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 30 - 32°C; 30-32 °C(lit.); 30-32°C
• Boiling Point: 249-251°C; 250 °C/740 mmHg(lit.)
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.112; 1.112 g/mL at 25 °C(lit.); 1.129 g/mL at 20 °C(lit.)
• Refractive Index: 1.5690; n20/D 1.569
• Hydrophobicity(logP): -0.086

Safety Information

• RTECS: UV1148100
• European Hazard Symbols: X; Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 22-36/37/38; 36/37/38
• Safety Statements: 26-36/37; 26-37/39
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335; H302-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥98.0% (GC); ≥99%; 95%; 97%; 98%; 99+%
• Grade: purum
• Empirical Formula (Hill Notation): C6H7NO

DETAILS

Sigma Aldrich - M78259

Packaging
25, 100 g in glass bottle