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Pyrrole

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Name

Pyrrole

EINECS 203-724-7
CAS No. 109-97-7 Density 0.99 g/cm3
Solubility 60 g/L (20 °C) in water Melting Point -23 °C
Formula C4H5N Boiling Point 129.76 °C at 760 mmHg
Molecular Weight 67.09 Flash Point 33.333 °C
Transport Information UN 1993 Appearance colourless to brown liquid with chloroform odour
Safety 26-37/39-45-39-24-16 Risk Codes 10-20-25-41
Molecular Structure Molecular Structure of 109-97-7 (Pyrrole) Hazard Symbols ToxicT
Synonyms

Pyrrole(8CI);1-Aza-2,4-cyclopentadiene;Azole;Divinylenimine;Imidole;Monopyrrole;NSC 62777;Pyrrol;1H-Pyrrole;

 

Pyrrole Consensus Reports

Reported in EPA TSCA Inventory.

Pyrrole Specification

The IUPAC name of Pyrrole is 1H-pyrrole. With the CAS registry number 109-97-7, it is also named as 1-Aza-2,4-cyclopentadiene. The product's categories are Porphyrins; Pyrrole; Halogenated; Organohalides; Porphyrin Building Blocks; Alkoxy; Organoborons; Functional Materials; Pyrroles (for Conduting Polymer Research); Reagents for Conducting Polymer Research, and the other registry numbers are 21995-14-2; 45361-50-0. Besides, it is colourless to brown liquid with chloroform odour, which should be stored in a cool, ventilated warehouse at 0-6 °C. In addition, its molecular formula is C4H5N and molecular weight is 67.09.

The other characteristics of this product can be summarized as: (1)EINECS: 203-724-7; (2)ACD/LogP: 0.85; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): 0.845; (5)ACD/LogD (pH 7.4): 0.845; (6)ACD/BCF (pH 5.5): 2.584; (7)ACD/BCF (pH 7.4): 2.584; (8)ACD/KOC (pH 5.5): 68.671; (9)ACD/KOC (pH 7.4): 68.671; (10)#H bond acceptors: 1; (11)#H bond donors: 1; (12)#Freely Rotating Bonds: 0; (13)Index of Refraction: 1.523; (14)Molar Refractivity: 20.686 cm3; (15)Molar Volume: 67.756 cm3; (16)Surface Tension: 36.799 dyne/cm; (17)Density: 0.99 g/cm3; (18)Flash Point: 33.333 °C; (19)Melting Point: -23 °C; (20)Water solubility: 60 g/L (20 °C); (21)Enthalpy of Vaporization: 38.75 kJ/mol; (22)Boiling Point: 129.76 °C at 760 mmHg; (23)Vapour Pressure: 12.234 mmHg at 25 °C.

Preparation of Pyrrole: this chemical can be prepared by treating Furan with Ammonia in the presence of solid acid catalysts.

Uses of Pyrrole: this chemical can be used for the synthesis of drugs and spices and other fine chemicals. It can also be used as standard substance in chromatographic analysis. Additionally, it is used in organic synthesis and pharmaceutical industry. And it can react with 4-Chloro-benzoyl chloride to get 1-(4-Chloro-benzoyl)-pyrrole.



This reaction needs Et3N, DMAP and CH2Cl2 at ambient temperature. The yield is 82 %.

When you are using this chemical, please be cautious about it as the following: it is flammable, so please keep away from sources of ignition. It is also harmful by inhalation, and toxic if swallowed. Moreover, it is risk of serious damage to the eyes. In case of contact with eyes, please rinse immediately with plenty of water and seek medical advice. And you should wear suitable gloves and eye/face protection to avoid contact with skin. Furthermore, in case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)

People can use the following data to convert to the molecule structure.
(1)Canonical SMILES: C1=CNC=C1
(2)InChI: InChI=1S/C4H5N/c1-2-4-5-3-1/h1-5H
(3)InChIKey: KAESVJOAVNADME-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 98mg/kg (98mg/kg)   Progress in Biochemical Pharmacology. Vol. 1, Pg. 542, 1965.
mouse LD50 subcutaneous 61mg/kg (61mg/kg)   "Pesticide Index," Frear, E.H., ed., State College, PA, College Science Pub., 1969Vol. 4, Pg. 335, 1969.
rabbit LDLo intraperitoneal 150mg/kg (150mg/kg)   Archives Internationales de Pharmacodynamie et de Therapie. Vol. 36, Pg. 387, 1930.
rabbit LDLo oral 147mg/kg (147mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

BEHAVIORAL: MUSCLE CONTRACTION OR SPASTICITY)
Archives Internationales de Pharmacodynamie et de Therapie. Vol. 36, Pg. 387, 1930.
rabbit LDLo subcutaneous 250mg/kg (250mg/kg)   Archives Internationales de Pharmacodynamie et de Therapie. Vol. 36, Pg. 387, 1930.

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