CAS No.625-84-3,2,5-Dimethyl-1H-pyrrole Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	625-84-3
Name:	2,5-Dimethyl-1H-pyrrole
Article Data:	52

Formula:	C₆H₉N
Molecular Weight:	95.1442
Synonyms:	Pyrrole,2,5-dimethyl- (6CI,7CI,8CI);2,5-Dimethyl-1H-pyrrole;NSC4507;2,5-Dimethylazole;
EINECS:	210-913-8
Density:	0.948 g/cm³
Melting Point:	6.5oC
Boiling Point:	165.1 °C at 760 mmHg
Flash Point:	54.4 °C
Solubility:	Insoluble in water
Appearance:	clear yellow to orange-brown liquid
Hazard Symbols:	T,F
Risk Codes:	10-23/24/25-36/37/38
Safety:	16-26-36/37/39-45
Transport Information:	UN 1992 3/PG 3
PSA:	15.79000
LogP:	1.63150

Synthetic route

: 110-13-4
2,5-hexanedione

: 625-84-3
2,5-Dimethylpyrrole

Conditions

Conditions	Yield
With ammonia In methanol at 0 - 110℃; under 2625.26 Torr; Paal-Knorr pyrrole synthesis;	100%
With aluminum oxide; 1,1,1,3,3,3-hexamethyl-disilazane at 100 - 110℃; for 0.333333h; Product distribution; other diones; var. temperatures and reaction times;	81%
With ammonium carbonate at 95 - 115℃; Product distribution / selectivity; Inert atmosphere;	78%

: 628-16-0
hexa-1,5-diyne

: 625-84-3
2,5-Dimethylpyrrole

Conditions

Conditions	Yield
With AuC27H42N2(1+)*B(C6F5)4(1-)=(AuC27H42N2)(B(C6F5)4); ammonia In benzene-d6 at -60 - 135℃; Inert atmosphere;	96%
With ammonia; AuC27H42N2(1+)*B(C6F5)4(1-)=(AuC27H42N2)(B(C6F5)4) In benzyl methyl ether; benzene-d6 at -60 - 135℃; Product distribution / selectivity;	96%

: Ni{η2-C(N-tBu)CH2CMe3}(C4H2Me2)(PMe3)

A: 625-84-3
2,5-Dimethylpyrrole

: Ni(CO3){C(NH(C(CH3)3)(CH2C(CH3)3))}(P(CH3)3)*H2O

Conditions

Conditions	Yield
With carbon dioxide; water In acetone under N2, addn. of a few drops of H2O to a soln. of the complex, replaceing N2 with CO2 (3 atm), keeping the soln. undistrubed overnight, pptn.; filtered, washed (acetone), vac. dried, elem. anal.;	A n/a B 90%

: 110-13-4
2,5-hexanedione

A: 625-84-3
2,5-Dimethylpyrrole

B: 110466-52-9
2,5-dimethyl-3,4-dihydro-2h-pyrrol-2-ol

Conditions

Conditions	Yield
With ammonia	A 15% B 85%
With ammonium hydroxide at 5 - 10℃; for 10h;
With ammonia Yields of byproduct given;

: 110-13-4
2,5-hexanedione

: 999-97-3
1,1,1,3,3,3-hexamethyl-disilazane

: 625-84-3
2,5-Dimethylpyrrole

Conditions

Conditions	Yield
With trifluorormethanesulfonic acid for 0.25h;	81%

: 625-86-5
2,5-dimethylfuran

: 625-84-3
2,5-Dimethylpyrrole

Conditions

Conditions	Yield
With ammonia In n-heptane at 150℃; under 15001.5 Torr; for 3h; Inert atmosphere;	62%
With ammonia Leiten ueber Aluminiumoxid bei 450grad;
With ammonium hydroxide; NaY zeolite (LZY-54) In water at 350℃; under 52476.2 - 130050 Torr; for 4h; Product distribution / selectivity; Inert atmosphere;
With ammonium hydroxide; iron(II) sulfate; aluminium at 300℃;

: Ni{η2-C(N-tBu)CH2CMe3}(C4H2Me2)(PMe3)

: 144-62-7
oxalic acid

A: 625-84-3
2,5-Dimethylpyrrole

: Ni(C2O4){C(NH(C(CH3)3)(CH2C(CH3)3))}(P(CH3)3)*H2O

Conditions

Conditions	Yield
With water In acetone under N2, addn. of solid H2C2O4*2H2O to a soln. of the complex, stirring, room temp., 4 h, pptn.; filtered, washed (acetone), vac. dried, elem. anal.;	A n/a B 60%

...Expand

: 120-89-8
parabanic acid

: Ni{η2-C(N-tBu)CH2CMe3}(C4H2Me2)(PMe3)

A: 625-84-3
2,5-Dimethylpyrrole

: Ni(C3O3N2){C(NH(C(CH3)3)(CH2C(CH3)3))}(P(CH3)3)

Conditions

Conditions	Yield
In methanol; acetone under N2, addn. (via canula) of a soln. of H2C3N2O3 in MeOH to a soln. of the complex in acetone, stirring overnight at room temp.; vac. evapn. to dryness, residue triturated with Et2O, pptn., filtered, dried;	A n/a B 60%

...Expand

: 143-33-9
sodium cyanide

: 78133-60-5
N-(2,5-dimethylpyrrol-1-yl)pyridinium iodide

A: 625-84-3
2,5-Dimethylpyrrole

B: 100-48-1
pyridine-4-carbonitrile

Conditions

Conditions	Yield
In water at 100℃; for 0.5h;	A n/a B 33%

...Expand

: 59480-92-1
2,5-dimethyl-Δ3-pyrroline

: 625-84-3
2,5-Dimethylpyrrole

Conditions

Conditions	Yield
With 1-hydroxy-3H-benz[d][1,2]iodoxole-1,3-dione In dimethyl sulfoxide at 45℃; for 13h;	23%

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Specification

The 1H-Pyrrole,2,5-dimethyl-, with the CAS registry number 625-84-3, is also known as 2,5-Dimethylazole. It belongs to the product categories of Building Blocks; Heterocyclic Building Blocks; Pyrroles. Its EINECS number is 210-913-8. This chemical's molecular formula is C₆H₉N and molecular weight is 95.15. What's more, its systematic name is 2,5-dimethyl-1H-pyrrole. It should be sealed and stored in a cool and dry place. Moreover, it should be protected from oxides, strong acids and fire. It is used to synthesize organic intermediates.

Physical properties of 1H-Pyrrole,2,5-dimethyl- are: (1)ACD/LogP: 1.67; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.67; (4)ACD/LogD (pH 7.4): 1.67; (5)ACD/BCF (pH 5.5): 10.95; (6)ACD/BCF (pH 7.4): 10.95; (7)ACD/KOC (pH 5.5): 193; (8)ACD/KOC (pH 7.4): 193; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 4.93 Å²; (13)Index of Refraction: 1.516; (14)Molar Refractivity: 30.33 cm³; (15)Molar Volume: 100.3 cm³; (16)Polarizability: 12.02×10^-24cm³; (17)Surface Tension: 33.9 dyne/cm; (18)Density: 0.948 g/cm³; (19)Flash Point: 54.4 °C; (20)Enthalpy of Vaporization: 38.51 kJ/mol; (21)Boiling Point: 165.1 °C at 760 mmHg; (22)Vapour Pressure: 2.5 mmHg at 25°C.

Preparation of 1H-Pyrrole,2,5-dimethyl-: this chemical can be prepared by hexane-2,5-dione and 1,1,1,3,3,3-hexamethyl-disilazane. This reaction will need reagent triflic acid with the reaction time of 15 min. The yield is about 81%.

1H-Pyrrole,2,5-dimethyl- can be prepared by hexane-2,5-dione and 1,1,1,3,3,3-hexamethyl-disilazane

Uses of 1H-Pyrrole,2,5-dimethyl-: it can be used to produce 2,5-dimethyl-3,4-bis-thiocyanato-pyrrole. It will need reagent Br₂ and solvent methanol. The yield is about 82%.

1H-Pyrrole,2,5-dimethyl- can be used to produce 2,5-dimethyl-3,4-bis-thiocyanato-pyrrole

When you are using this chemical, please be cautious about it as the following:
This chemical is flammable, so you should keep it away from sources of ignition - No smoking. It is toxic by inhalation, in contact with skin and if swallowed. It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing, gloves and eye/face protection. In case of accident or if you feel unwell, you must seek medical advice immediately (show label where possible).

You can still convert the following datas into molecular structure:
(1)SMILES: c1(ccc(n1)C)C
(2)Std. InChI: InChI=1S/C6H9N/c1-5-3-4-6(2)7-5/h3-4,7H,1-2H3
(3)Std. InChIKey: PAPNRQCYSFBWDI-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
rat	LD50	oral	59mg/kg (59mg/kg)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) LUNGS, THORAX, OR RESPIRATION: DYSPNEA GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA"	Acute Toxicity Data. Journal of the American College of Toxicology, Part B. Vol. 1, Pg. 6, 1990.