1-ethyl-1H-pyrrole

• ChemBase ID: 9721
• Molecular Formular: C6H9N
• Molecular Mass: 95.14236
• Monoisotopic Mass: 95.07349929
• SMILES: c1ccn(c1)CC
• Canonical SMILES: CCn1cccc1
• InChI: InChI=1S/C6H9N/c1-2-7-5-3-4-6-7/h3-6H,2H2,1H3
• InChIKey: VPUAYOJTHRDUTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-1H-pyrrole
• IUPAC Traditional name: 1H-pyrrole, 1-ethyl-
• Synonyms: N-Ethylpyrrole

Database IDs

• CAS Number: 617-92-5
• MDL Number: MFCD00060633
• PubChem SID: 160973028
• PubChem CID: 185226

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.633614
• LogD (pH = 7.4): 1.633614
• Log P: 1.633614
• Molar Refractivity: 30.4621 cm^3
• Polarizability: 11.653037 Å^3
• Polar Surface Area: 4.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 129-130°C
• Density: 0.88

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%