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| CAS No.: | 4277-63-8 |
|---|---|
| Name: | METHYL PYRROLE-1-CARBOXYLATE |
| Article Data: | 18 |
| Molecular Structure: | |
|
|
|
| Formula: | C6H7NO2 |
| Molecular Weight: | 125.127 |
| Synonyms: | Pyrrole-1-carboxylicacid, methyl ester (6CI,7CI,8CI);Methyl 1-pyrrolecarboxylate;Methyl1H-pyrrole-1-carboxylate;N-(Methoxycarbonyl)pyrrole;N-Carbomethoxypyrrole; |
| EINECS: | 224-281-6 |
| Density: | 1.09 g/cm3 |
| Melting Point: | 166-167°C |
| Boiling Point: | 182.5 °C at 760 mmHg |
| Flash Point: | 64.2 °C |
| Appearance: | clear colorless to very slightly yellow liquid |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 24/25 |
| Transport Information: | UN 3272 3/PG 3 |
| PSA: | 31.23000 |
| LogP: | 1.10260 |
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- 109-97-7
pyrrole
- 616-38-6
carbonic acid dimethyl ester
A
- 96-54-8
N-Methylpyrrole
B
- 4277-63-8
methyl 1H-pyrrole-1-carboxylate
| Conditions | Yield |
|---|---|
| tetrabutylammomium bromide at 110℃; atmospheric pressure; | A 4% B 92% |
| tetrabutylammomium bromide at 120℃; for 24h; atmospheric pressure; | A 36% B 51% |
| With tert-butylimino-tri(pyrrolidino)phosphorane at 119.84℃; for 6.5h; Product distribution; Further Variations:; Reagents; Temperatures; reaction time; | A n/a B 68 % Chromat. |
| With 1,4-diaza-bicyclo[2.2.2]octane In N,N-dimethyl-formamide at 90 - 92℃; for 24h; |
| Conditions | Yield |
|---|---|
| With porous poly(ionic liquid) prepared by the anion exchange of poly(bisvinylimidazolium-base disalicylate) and NaCl at 110℃; for 9h; Reagent/catalyst; | 87% |
- 109-97-7
pyrrole
- 1309041-52-8
methyl 1,8-diazabicyclo[5.4.0]undec-6-ene-8-carboxylate
A
- 4277-63-8
methyl 1H-pyrrole-1-carboxylate
B
- 6674-22-2
1,8-diazabicyclo[5.4.0]undec-7-ene
| Conditions | Yield |
|---|---|
| In chloroform-d1 at 19.84℃; for 56h; | A 78% B n/a |
- 124-41-4
sodium methylate
- 107962-24-3
pyrrole-1-carboxylic acid anhydride
- 4277-63-8
methyl 1H-pyrrole-1-carboxylate
| Conditions | Yield |
|---|---|
| In tetrahydrofuran at -20℃; for 0.25h; | 69% |
- 66893-74-1
1-methoxycarbonyl-2,5-dimethoxypyrrolidine
- 4277-63-8
methyl 1H-pyrrole-1-carboxylate
| Conditions | Yield |
|---|---|
| With toluene-4-sulfonic acid In benzene for 4h; Heating; | 62% |
- 85684-89-5
1-triphenylmethylpyrrole
A
- 4277-63-8
methyl 1H-pyrrole-1-carboxylate
B
- 789-24-2
9-Phenylfluorene
C
- 5467-21-0
methyl 2,2,2-triphenylacetate
| Conditions | Yield |
|---|---|
| With n-butyllithium In hexane; N,N-dimethyl-formamide for 2h; Ambient temperature; | A 25% B 31% C 60% |
| Conditions | Yield |
|---|---|
| In diethyl ether; hexane for 2h; Heating; | 40% |
- 186581-53-3, 908094-01-9
diazomethane
- 85684-89-5
1-triphenylmethylpyrrole
- 124-38-9
carbon dioxide
A
- 4277-63-8
methyl 1H-pyrrole-1-carboxylate
B
- 789-24-2
9-Phenylfluorene
C
- 5467-21-0
methyl 2,2,2-triphenylacetate
| Conditions | Yield |
|---|---|
| With n-butyllithium 1.) DMF, room temperature, 2 h; ether, 2.) ether, 0 deg C; Yield given. Multistep reaction. Yields of byproduct given; |
| Conditions | Yield |
|---|---|
| With potassium hydride In tetrahydrofuran at 0℃; | |
| With sodium hydride |
- 186581-53-3, 908094-01-9
diazomethane
- 18276-53-4
1-(trimethylsilyl)-1H-pyrrole
- 124-38-9
carbon dioxide
A
- 1193-62-0
methyl Pyrrole-2-carboxylate
B
- 2703-17-5
methyl 1H-pyrrole-3-carboxylate
C
- 4277-63-8
methyl 1H-pyrrole-1-carboxylate
D
- 1757-29-5
1H-pyrrole-2,5-dicarboxylic acid dimethyl ester
| Conditions | Yield |
|---|---|
| Product distribution; other time, other temperature; lithiations of 1-trialkylsilylpyrroles in multistep reactions; | |
| Yield given. Multistep reaction. Yields of byproduct given; |
- Total:24 Page 1 of 1 1
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Specification
The cas register number of Methyl 1H-Pyrrole-1-carboxylate is 4277-63-8. It also can be called as 1H-Pyrrole-1-carboxylicacid, methyl ester and the IUPAC Name about this chemical is methyl pyrrole-1-carboxylate. It belongs to the following product categories, such as Carboxylic Acids, Pyrroles & Indoles, Carboxylic Acids, Pyrroles & Indoles, Building Blocks, Heterocyclic Building Blocks, Pyrroles and so on.
Physical properties about Methyl 1H-Pyrrole-1-carboxylate are: (1)ACD/LogP: 1.19; (2)ACD/LogD (pH 5.5): 1.19; (3)ACD/LogD (pH 7.4): 1.19; (4)ACD/BCF (pH 5.5): 4.75; (5)ACD/BCF (pH 7.4): 4.75; (6)ACD/KOC (pH 5.5): 106.16; (7)ACD/KOC (pH 7.4): 106.16; (8)#H bond acceptors: 3; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 31.23Å2; (11)Index of Refraction: 1.501; (12)Molar Refractivity: 33.65 cm3; (13)Molar Volume: 114 cm3; (14)Polarizability: 13.34x10-24cm3; (15)Surface Tension: 37.7 dyne/cm; (16)Enthalpy of Vaporization: 41.87 kJ/mol; (17)Vapour Pressure: 0.809 mmHg at 25°C.
Preparation: this chemical can be prepared by 1-methoxycarbonyl-2,5-dimethoxypyrrolidine. This reaction will need reagent TsOH and solvent benzene. The reaction time is 4 hour(s) at Heating. The yield is about 62%.
Uses of 1H-Pyrrole-1-carboxylate: it can be used to produce 3-oxo-nortrop-6-ene-8-carboxylic acid methyl ester with 1,1,3,3-tetrabromo-propan-2-one at temperature of -12 - 20 ℃. This reaction will need reagent ZnEt2 and solvent toluene with reaction time of 18 hours. The yield is about 40%.
When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. When you are using it, please avoid contact with skin and eyes.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC)n1cccc1
(2)InChI: InChI=1/C6H7NO2/c1-9-6(8)7-4-2-3-5-7/h2-5H,1H3
(3)InChIKey: MORALDOSFHZOQS-UHFFFAOYAL
(4)Std. InChI: InChI=1S/C6H7NO2/c1-9-6(8)7-4-2-3-5-7/h2-5H,1H3
(5)Std. InChIKey: MORALDOSFHZOQS-UHFFFAOYSA-N