1-(1-methyl-1H-pyrrol-2-yl)ethan-1-one

• ChemBase ID: 52244
• Molecular Formular: C7H9NO
• Molecular Mass: 123.15246
• Monoisotopic Mass: 123.06841391
• SMILES: n1(c(ccc1)C(=O)C)C
• Canonical SMILES: CC(=O)c1cccn1C
• InChI: InChI=1S/C7H9NO/c1-6(9)7-4-3-5-8(7)2/h3-5H,1-2H3
• InChIKey: NZFLWVDXYUGFAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-methyl-1H-pyrrol-2-yl)ethan-1-one
• IUPAC Traditional name: 2-acetyl-1-methylpyrrole
• Synonyms: 2-Acetyl-1-methylpyrrole; 1-(1-Methyl-1H-pyrrol-2-yl)ethan-1-one; 2-Acetyl-1-methyl-1H-pyrrole; 2-Acetyl-1-methylpyrrole; 2-乙酰基-1-甲基吡咯; 2-乙酰基-正甲基吡咯

Database IDs

• CAS Number: 932-16-1
• EC Number: 213-247-6
• MDL Number: MFCD00003089
• Beilstein Number: 111887
• PubChem SID: 24849893; 24901538; 162057007
• PubChem CID: 61240
• FEMA ID: 3184
• Council of Europe Number: 11373
• Flavis Number: 14.046

CALCULATED PROPERTIES

• Acid pKa: 16.6299
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.7544546
• LogD (pH = 7.4): 0.7544546
• Log P: 0.7544546
• Molar Refractivity: 35.9938 cm^3
• Polarizability: 13.533302 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 200-202 °C(lit.); 200-202°C; 200-202°C
• Flash Point: 154.4 °F; 68 °C; 68°C; 68°C(154°F)
• Density: 1.04; 1.04 g/mL at 25 °C(lit.)
• Refractive Index: 1.5420; n20/D 1.542(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• German water hazard class: 3
• TSCA Listed: false; 是
• GHS Hazard statements: H227
• GHS Precautionary statements: P210-P280-P370+P378A-P403+P235-P501A
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98%; 98%
• Grade: Halal; Kosher; NI
• Empirical Formula (Hill Notation): C7H9NO

DETAILS

Sigma Aldrich - 160865

Packaging
1, 10 g in glass bottle

Sigma Aldrich - W318418

Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
25 g in poly bottle