109-97-7
Product Name:
Pyrrole
Formula:
C4H5N
Synonyms:
Azole;Divinylenimine;Imidole;Pyrrole
Inquiry
CHEMICAL AND PHYSICAL PROPERTIES
| Physical Description | Colorless liquid with an agreeable odor like chloroform; Darkens on standing if oxygen not completely removed; [Merck Index] Yellowish or brown liquid; Turns brown when polymerized by light; [Hawley] Hygroscopic; [HSDB] Colorless liquid; [MSDSonline] |
|---|---|
| Color/Form | Colorless liquid when fresh |
| Odor | Agreeable empyreumatic odor resembling that of chloroform |
| Taste | Burning, pungent taste |
| Boiling Point | 129.7 °C |
| Melting Point | -23.4 °C |
| Flash Point | 102 °F (39 °C) (CLOSED CUP) |
| Solubility | Soluble in alcohol, ether and dilute acids. Also soluble in most organic chemicals. |
| Density | 0.9698 @ 20 °C |
| Vapor Density | 2.31 (Air= 1) |
| Vapor Pressure | 8.36 [mmHg] |
| LogP | log Kow = 0.75 |
| Henry's Law Constant | Henry's Law constant = 1.80X10-5 atm-cu m/mol @ 25 °C |
| Stability/Shelf Life | DARKENS ON STANDING WITH EXPOSURE TO AIR. |
| Decomposition | WHEN HEATED TO DECOMPOSITION IT EMITS HIGHLY TOXIC FUMES OF NITROXIDES. |
| Viscosity | 4.1123X10-3 Pa.s @ 249.74K |
| Heat of Combustion | -2.2418X10+9 J/kmol |
| Heat of Vaporization | 10.79 kcla/mol @ 25 °C |
| Surface Tension | 4.3079X10+2 N/m @ 249.74K |
| Refractive Index | Index of refraction: 1.5085 @ 20 °C/D |
| Dissociation Constants | pKa= 17.5 |
| Kovats Retention Index | 731 733 739 727 747 747 706 733 740 723 725 733 730 731.8 733 755 727 728 768 755 |
| Other Experimental Properties | Polymerizes under influence of acids and glycols; soln in dil hydrogen chloride yield pyrrole red, an amorphous, orange-colored substance |
| Chemical Classes | Nitrogen Compounds -> Pyrroles |
SAFETY INFORMATION
| Signal word | Danger |
|---|---|
| Pictogram(s) |
 Flame Flammables GHS02  Corrosion Corrosives GHS05  Skull and Crossbones Acute Toxicity GHS06 |
| GHS Hazard Statements |
H226:Flammable liquids H301:Acute toxicity,oral H318:Serious eye damage/eye irritation H332:Acute toxicity,inhalation |
| Precautionary Statement Codes |
P210:Keep away from heat/sparks/open flames/hot surfaces. — No smoking. P233:Keep container tightly closed. P280:Wear protective gloves/protective clothing/eye protection/face protection. P301+P310:IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician. P305+P351+P338:IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing. |
COMPUTED DESCRIPTORS
| Molecular Weight | 67.09 g/mol |
|---|---|
| XLogP3 | 0.7 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 0 |
| Rotatable Bond Count | 0 |
| Exact Mass | 67.042199164 g/mol |
| Monoisotopic Mass | 67.042199164 g/mol |
| Topological Polar Surface Area | 15.8 Ų |
| Heavy Atom Count | 5 |
| Formal Charge | 0 |
| Complexity | 22.8 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
| Compound Is Canonicalized | Yes |
PRODUCT INTRODUCTION
description
1H-pyrrole is a tautomer of pyrrole that has the double bonds at positions 2 and 4. It is a pyrrole and a secondary amine. It is a tautomer of a 2H-pyrrole and a 3H-pyrrole.