(2H5)-1H-pyrrole

• ChemBase ID: 145444
• Molecular Formular: C4H5N
• Molecular Mass: 67.0892
• Monoisotopic Mass: 67.04219917
• SMILES: c1cc[nH]c1
• Canonical SMILES: c1ccc[nH]1
• InChI: InChI=1S/C4H5N/c1-2-4-5-3-1/h1-5H
• InChIKey: KAESVJOAVNADME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₅)-1H-pyrrole
• IUPAC Traditional name: (^2H₅)pyrrole
• Synonyms: Pyrrole-d5; 吡咯-d5

Database IDs

• CAS Number: 18430-85-8
• MDL Number: MFCD00075295
• PubChem SID: 162239650; 24861246
• PubChem CID: 16212259

CALCULATED PROPERTIES

• Acid pKa: 18.003351
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 1.0531299
• LogD (pH = 7.4): 1.0531299
• Log P: 1.0531299
• Molar Refractivity: 20.8168 cm^3
• Polarizability: 8.071308 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -23 °C
• Boiling Point: 131 °C
• Flash Point: 33 °C; 91.4 °F
• Density: 1.115 g/mL at 25 °C
• Refractive Index: n20/D 1.5072(lit.)
• Mass Shift: M+5

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-20-25-41
• Safety Statements: 26-37/39-45
• GHS Pictograms: GHS02; GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H301-H318-H331
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338-P311
• RID/ADR: UN 1993 3/PG 3

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 72.02 by atom % calculation
• Empirical Formula (Hill Notation): C4D5N

DETAILS

Sigma Aldrich - 344389

Packaging
1, 5 g in ampule
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.