1-(2,4-dimethyl-1H-pyrrol-3-yl)ethan-1-one

• ChemBase ID: 149053
• Molecular Formular: C8H11NO
• Molecular Mass: 137.17904
• Monoisotopic Mass: 137.08406398
• SMILES: Cc1c[nH]c(c1C(=O)C)C
• Canonical SMILES: CC(=O)c1c(C)c[nH]c1C
• InChI: InChI=1S/C8H11NO/c1-5-4-9-6(2)8(5)7(3)10/h4,9H,1-3H3
• InChIKey: VGZCKCJMYREIKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4-dimethyl-1H-pyrrol-3-yl)ethan-1-one
• IUPAC Traditional name: 1-(2,4-dimethyl-1H-pyrrol-3-yl)ethanone
• Synonyms: 3-Acetyl-2,4-dimethylpyrrole; 3-Acetyl-2,4-diMethylpyrrole; 1-(2,4-dimethyl-1H-pyrrol-3-yl)ethan-1-one; 3-乙酰基-2,4-二甲基吡咯

Database IDs

• CAS Number: 386-25-62; 2386-25-6
• EC Number: 219-197-1
• MDL Number: MFCD00005221
• PubChem SID: 162243222; 24890547
• PubChem CID: 15163

CALCULATED PROPERTIES

• Acid pKa: 15.793109
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.3237602
• LogD (pH = 7.4): 1.3237602
• Log P: 1.3237602
• Molar Refractivity: 41.4105 cm^3
• Polarizability: 15.300937 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136-139 °C(lit.); 137 - 139°C
• Hydrophobicity(logP): 1.593

Safety Information

• RTECS: OB2885000
• 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: 97%; null%
• Empirical Formula (Hill Notation): C8H11NO

DETAILS

Sigma Aldrich - A14804

Packaging
1 g in glass bottle