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| CAS No.: | 69687-80-5 |
|---|---|
| Name: | METHYL 2,5-DIMETHYLPYRROLE-3-CARBOXYLATE |
| Article Data: | 7 |
| Molecular Structure: | |
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| Formula: | C8H11NO2 |
| Molecular Weight: | 153.181 |
| Synonyms: | Methyl2,5-dimethyl-1H-pyrrole-3-carboxylate;Methyl 2,5-dimethylpyrrole-3-carboxylate; |
| Density: | 1.108 g/cm3 |
| Melting Point: | 115 °C |
| Boiling Point: | 294.3 °C at 760 mmHg |
| Flash Point: | 131.8 °C |
| Hazard Symbols: | R36/37/38:Irritating to eyes, respiratory system and skin.; |
| Risk Codes: | 36/37/38 |
| Safety: | 26-37 |
| PSA: | 42.09000 |
| LogP: | 1.41810 |
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- Total:34 Page 1 of 1 1
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Specification
This chemical is called Methyl2,5-dimethyl-1H-pyrrole-3-carboxylate, and its systematic name is methyl 2,5-dimethyl-1H-pyrrole-3-carboxylate. With the molecular formula of C8H11NO2, its molecular weight is 153.18. The CAS registry number of this chemical is 69687-80-5. Additionally, its product categories are Carboxylicester; Pyrrolidine Series.
Other characteristics of the Methyl2,5-dimethyl-1H-pyrrole-3-carboxylate can be summarised as followings: (1)ACD/LogP: 2.07; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.07; (4)ACD/LogD (pH 7.4): 2.07; (5)ACD/BCF (pH 5.5): 21.96; (6)ACD/BCF (pH 7.4): 21.96; (7)ACD/KOC (pH 5.5): 317.61; (8)ACD/KOC (pH 7.4): 317.61; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 31.23 Å2; (13)Index of Refraction: 1.521; (14)Molar Refractivity: 42.1 cm3; (15)Molar Volume: 138.1 cm3; (16)Polarizability: 16.69×10-24cm3; (17)Surface Tension: 39.7 dyne/cm; (18)Density: 1.108 g/cm3; (19)Flash Point: 131.8 °C; (20)Enthalpy of Vaporization: 53.39 kJ/mol; (21)Boiling Point: 294.3 °C at 760 mmHg; (22)Vapour Pressure: 0.00163 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: O=C(OC)c1c(nc(c1)C)C
2.InChI: InChI=1/C8H11NO2/c1-5-4-7(6(2)9-5)8(10)11-3/h4,9H,1-3H3
3.InChIKey: OQWZEJIISPYZPW-UHFFFAOYAQ