2-ethyl-1H-pyrrole

• ChemBase ID: 9722
• Molecular Formular: C6H9N
• Molecular Mass: 95.14236
• Monoisotopic Mass: 95.07349929
• SMILES: c1cc([nH]c1)CC
• Canonical SMILES: CCc1ccc[nH]1
• InChI: InChI=1S/C6H9N/c1-2-6-4-3-5-7-6/h3-5,7H,2H2,1H3
• InChIKey: XRPDDDRNQJNHLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-1H-pyrrole
• IUPAC Traditional name: ethazole
• Synonyms: 2-Ethylpyrrole; 2-Ethyl-1H-pyrrole; 2-Ethylpyrrole; 2-乙基吡咯

Database IDs

• CAS Number: 1551-06-0
• MDL Number: MFCD00060477
• PubChem SID: 160973029; 24861936
• PubChem CID: 137075

CALCULATED PROPERTIES

• Acid pKa: 18.09511
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 1.7752136
• LogD (pH = 7.4): 1.7752136
• Log P: 1.7752136
• Molar Refractivity: 30.4905 cm^3
• Polarizability: 11.655792 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 164-165 °C/754 mmHg(lit.); 164-165°C/754mm; 69-72°C/20mm
• Flash Point: 143.6 °F; 62 °C; 62°C
• Density: 0.92; 0.929; 0.929 g/mL at 25 °C(lit.)
• Refractive Index: 1.4970; n20/D 1.497(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37/39
• TSCA Listed: false
• 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: 90%; 98%
• Grade: technical grade
• Empirical Formula (Hill Notation): C6H9N

DETAILS

Sigma Aldrich - 357715

Packaging
1 g in glass bottle