CAS No.109-97-7,Pyrrole Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	109-97-7
Name:	Pyrrole
Article Data:	203

Formula:	C₄H₅N
Molecular Weight:	67.0904
Synonyms:	Pyrrole(8CI);1-Aza-2,4-cyclopentadiene;Azole;Divinylenimine;Imidole;Monopyrrole;NSC 62777;Pyrrol;1H-Pyrrole;
EINECS:	203-724-7
Density:	0.99 g/cm³
Melting Point:	-23 °C
Boiling Point:	129.76 °C at 760 mmHg
Flash Point:	33.333 °C
Solubility:	60 g/L (20 °C) in water
Appearance:	colourless to brown liquid with chloroform odour
Hazard Symbols:	T
Risk Codes:	10-20-25-41
Safety:	26-37/39-45-39-24-16
Transport Information:	UN 1993
PSA:	15.79000
LogP:	1.01470

Synthetic route

: 53219-31-1
diethyl 2,6-dimethyl-4-(1H-pyrrol-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate

A: 109-97-7
pyrrole

B: 1149-24-2
2,6-dimethyl-pyridine-3,5-dicarboxylic acid diethyl ester

Conditions

Conditions	Yield
With hydrogenchloride In ethanol for 1h; Heating;	A n/a B 100%

: 2,2-dimethyl-1-pyrrol-1-yl-propan-1-ol

A: 109-97-7
pyrrole

B: 630-19-3
pivalaldehyde

Conditions

Conditions	Yield
With sodium methylate In tetrahydrofuran at 20℃; for 12h; Product distribution; Further Variations:; Reagents; reaction time;	A n/a B 100%

: 17639-64-4
N-p-toluenesulfonylpyrrole

: 109-97-7
pyrrole

Conditions

Conditions	Yield
With potassium tert-butylate In dimethyl sulfoxide at 20℃; for 1h; Inert atmosphere; Darkness; Schlenk technique;	99%
With 3,6‐di‐tert‐butyl‐9‐mesityl‐10‐phenylacridin‐10‐ium tetrafluoroborate; N-ethyl-N,N-diisopropylamine In water; acetonitrile for 20h; Irradiation;	70 %Spectr.

: 78307-76-3
N,N-dimethyl-1H-pyrrol-1-amine

: 109-97-7
pyrrole

Conditions

Conditions	Yield
at 850℃; under 0.032 - 0.073 Torr; for 0.316667h; Temperature; Pressure;	99%

: 103872-45-3
1-(tert-butyldimethylsilyl)-1H-pyrrole

: 109-97-7
pyrrole

Conditions

Conditions	Yield
With tetrabutyl ammonium fluoride In tetrahydrofuran for 0.0166667h; Ambient temperature; deprotection;	94%

: (4-methoxy-phenyl)-pyrrol-1-yl-methanol

A: 109-97-7
pyrrole

B: 123-11-5
4-methoxy-benzaldehyde

Conditions

Conditions	Yield
With 1,8-diazabicyclo[5.4.0]undec-7-ene In tetrahydrofuran at 20℃; for 12h; Product distribution; Further Variations:; Reagents;	A n/a B 93%

: 86734-19-2
N-(1-hydroxy-1-benzyl)pyrrole

A: 109-97-7
pyrrole

B: 100-52-7
benzaldehyde

Conditions

Conditions	Yield
With 1,8-diazabicyclo[5.4.0]undec-7-ene In tetrahydrofuran at 20℃; for 12h; Product distribution; Further Variations:; Reagents;	A n/a B 89%

: 108279-49-8
1-methylthiopyrrole

A: 53391-61-0
2-methylthiopyrrole

B: 109-97-7
pyrrole

Conditions

Conditions	Yield
With trifluoroacetic acid for 0.5h; Ambient temperature;	A 15% B 85%
With trifluoroacetic acid for 0.5h; Product distribution; Ambient temperature;	A 15% B 85%

: furan-2-yl-pyrrol-1-yl-methanol

A: 98-01-1
furfural

B: 109-97-7
pyrrole

Conditions

Conditions	Yield
With 1,8-diazabicyclo[5.4.0]undec-7-ene In tetrahydrofuran at 20℃; for 12h; Product distribution; Further Variations:; Reagents;	A 85% B n/a

: 113123-61-8
1-methyl-4-<2-(4-pyrrolyl)ethyl>pyridinium iodide

A: 109-97-7
pyrrole

B: 21351-43-9
4-ethenyl-1-methylpyridinium iodide

Conditions

Conditions	Yield
With sodium hydroxide In water; acetone at 25℃; for 24h;	A 84% B n/a

Raw Materials

634-97-9

110-15-6

4277-64-9

638-37-9

75-07-0

7664-41-7

56-81-5

87-58-1

Downstream Products

423-31-4

131-11-3

76-05-1

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Consensus Reports

Reported in EPA TSCA Inventory.

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 CH₂Cl₂at 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.