3-ethyl-2,4-dimethyl-1H-pyrrole

• ChemBase ID: 92992
• Molecular Formular: C8H13N
• Molecular Mass: 123.19552
• Monoisotopic Mass: 123.10479942
• SMILES: [nH]1cc(c(c1C)CC)C
• Canonical SMILES: CCc1c(C)c[nH]c1C
• InChI: InChI=1S/C8H13N/c1-4-8-6(2)5-9-7(8)3/h5,9H,4H2,1-3H3
• InChIKey: ZEBBLOXDLGIMEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-2,4-dimethyl-1H-pyrrole
• IUPAC Traditional name: 3-ethyl-2,4-dimethyl-1H-pyrrole
• Synonyms: 2,4-Dimethyl-3-ethylpyrrole; Kryptopyrrole; 3-Ethyl-2,4-dimethylpyrrole; 2,4-DIMETHYL-3-ETHYLPYRROLE; 2,4-Dimethyl-3-ethylpyrrole 98%; 3-乙基-2,4-二甲基吡咯; 隐吡咯; 2,4-二甲基-3-乙基吡咯

Database IDs

• CAS Number: 517-22-6
• EC Number: 208-234-7
• MDL Number: MFCD00005222
• Beilstein Number: 107089
• PubChem SID: 24893486; 162079690; 24865068
• PubChem CID: 10600

CALCULATED PROPERTIES

• Acid pKa: 18.282375
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.7241027
• LogD (pH = 7.4): 2.7241027
• Log P: 2.7241027
• Molar Refractivity: 40.6499 cm^3
• Polarizability: 15.1860895 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 197 °C/710 mmHg(lit.); 197°C/710mm
• Flash Point: 161.6 °F; 72 °C
• Density: 0.913 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.496(lit.); n20/D 1.498

Safety Information

• RTECS: UX9629500
• 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: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95.0% (GC); 97%
• Grade: purum
• Empirical Formula (Hill Notation): C8H13N

DETAILS

MP Biomedicals - 05210070

MP Biomedicals Rare Chemical collection

Sigma Aldrich - D158402

Packaging
5, 25 g in glass bottle