1H-pyrrole

• ChemBase ID: 85598
• Molecular Formular: C4H5N
• Molecular Mass: 67.0892
• Monoisotopic Mass: 67.04219917
• SMILES: [nH]1cccc1
• 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: 1H-pyrrole
• IUPAC Traditional name: pyrrole
• Synonyms: Pyrrole; 1H-Pyrrole; Azole; Divinylenimine; Imidole; PYRROLE; 二乙烯亚胺; 氮杂茂; 氮茂; 吡咯

Database IDs

• CAS Number: 109-97-7
• EC Number: 203-724-7
• MDL Number: MFCD00005216
• Beilstein Number: 1159
• Merck Index: 148014
• PubChem SID: 24901681; 24848030; 162072714; 24888099
• PubChem CID: 8027
• CHEBI ID: 19203
• CHEMBL: 16225
• Chemspider ID: 7736
• FEMA ID: 3386
• Gmelin ID: 1705
• Unique Ingredient Identifier: 86S1ZD6L2C
• Wikipedia Title: Pyrrole
• Council of Europe Number: 2381
• Flavis Number: 14.041

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: 8.0447035 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(lit.); -23°C
• Boiling Point: 129 - 131°C; 131 °C(lit.); 131°C; 131°C
• Flash Point: 33.3°C; 33.33 °C; 36 °C; 36°C; 38°C(100°F); 96.8 °F
• Auto Ignition Point: 550 °C
• Density: 0.967; 0.967 g cm^-3; 0.967 g/mL at 25 °C(lit.); 0.97 g/ml
• Refractive Index: 1.5090; n20/D 1.508(lit.); n20/D 1.509
• Vapor Pressure: 7 mmHg at 23 °C
• Vapor Density: 2.31 (vs air)
• Viscosity: 0.001225 Pa s
• Heat Capacity: 1.903 J k^-1 mol k^-1
• Std enthalpy of combustion: 2242 kJ mol^-1
• Std enthalpy of formation: 108.2 kJ mol^-1 (gas)
• Organoleptic: nutty; ethereal; sweet

Safety Information

• Storage Condition: 2-8°C, Desiccate, Store Under Nitrogen, Protect from light
• Storage Warning: Air & Light Sensitive; Flammable/Toxic/Harmful/Keep Cold/Store under Argon/Air Sensitive/Moisture Sensitive/Light Sensitive
• RTECS: UX9275000
• European Hazard Symbols: Flammable (F); Toxic (T)
• UN Number: 1992; 1992, 1993; 1993; UN1992
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 3; III
• Australian Hazchem: 3Y
• Risk Statements: 10-20-25-41; R:10
• Safety Statements: 26-37/39-45; 9-26-36/39-45-60; S:9-16-29
• EU Classification: F1
• EU Hazard Identification Number: 3B
• Emergency Response Guidebook(ERG) Number: 128
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS05; GHS06
• GHS Signal Word: Danger
• NFPA704:
  

  2

  2

  0
• Explode Limits: 3.1-14.8%
• GHS Hazard statements: H226-H301 + H331-H315-H318; H226-H301-H318-H332; H301-H331-H318-H226
• GHS Precautionary statements: P210-P301+P310-P303+P361+P353-P305+P351+P338-P405-P501A; P261-P280-P301 + P310-P305 + P351 + P338-P311; P280-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1992 3/PG 3
• Storage Temperature: 2-8°C
• Regulation Compliance: FCC

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥97.0% (GC); ≥98%; 98%; 98+%
• Grade: NI; purum; reagent grade
• Empirical Formula (Hill Notation): C4H5N

DETAILS

MP Biomedicals - 02151998

Purity: 98%
1 ml = approx. 0.97 g
A yellowish-brown liquid

Sigma Aldrich - 131709

Packaging
25, 100, 500 mL in glass bottle

Sigma Aldrich - W338605

Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
5 kg in steel drum