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| CAS No.: | 1193-62-0 |
|---|---|
| Name: | METHYL 1H-PYRROLE-2-CARBOXYLATE |
| Article Data: | 78 |
| Molecular Structure: | |
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| Formula: | C6H7NO2 |
| Molecular Weight: | 125.127 |
| Synonyms: | Pyrrole-2-carboxylicacid, methyl ester (6CI,7CI,8CI);2-Methoxycarbonylpyrrole;Methyl 2-pyrrylcarboxylate;Methyl pyrrole-2-carboxylate;NSC 48131;a-Carbomethoxypyrrole; |
| EINECS: | 629-314-1 |
| Density: | 1.184 g/cm3 |
| Melting Point: | 74-78 °C(lit.) |
| Boiling Point: | 230.254 °C at 760 mmHg |
| Flash Point: | 93.055 °C |
| Solubility: | Soluble in water. |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-36/37 |
| PSA: | 42.09000 |
| LogP: | 0.80130 |
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Specification
The Methyl 1H-pyrrole-2-carboxylate, with the CAS registry number 1193-62-0, is also known as Methyl pyrrole-2-carboxylate. It belongs to the product categories of Imidazoles, Pyrroles, Pyrazoles, Pyrrolidines; Esters; Pyrroles & Indoles; Pyrroles & Indoles; Building Blocks; Pyrroles; Chemical Synthesis; Heterocyclic Building Blocks. This chemical's molecular formula is C6H7NO2 and molecular weight is 125.12. What's more, its systematic name is Methyl 1H-pyrrole-2-carboxylate. This chemical is stable at common pressure and temperature, and it should be sealed and stored in a ventilated and dry place. Moreover, it should be protected from light.
Physical properties of Methyl 1H-pyrrole-2-carboxylate are: (1)ACD/LogP: 1.195; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.20; (4)ACD/LogD (pH 7.4): 1.20; (5)ACD/BCF (pH 5.5): 4.77; (6)ACD/BCF (pH 7.4): 4.77; (7)ACD/KOC (pH 5.5): 106.47; (8)ACD/KOC (pH 7.4): 106.47; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 42.09 Å2; (13)Index of Refraction: 1.527; (14)Molar Refractivity: 32.459 cm3; (15)Molar Volume: 105.649 cm3; (16)Polarizability: 12.868×10-24cm3; (17)Surface Tension: 43.8 dyne/cm; (18)Density: 1.184 g/cm3; (19)Flash Point: 93.055 °C; (20)Enthalpy of Vaporization: 46.689 kJ/mol; (21)Boiling Point: 230.254 °C at 760 mmHg; (22)Vapour Pressure: 0.07 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following:
This chemical 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 and gloves.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC)c1cccn1
(2)Std. InChI: InChI=1S/C6H7NO2/c1-9-6(8)5-3-2-4-7-5/h2-4,7H,1H3
(3)Std. InChIKey: VONGYFFEWFJHNP-UHFFFAOYSA-N