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CAS No.: | 51076-59-6 |
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Name: | 2-(1H-Imidazol-2-yl)-malonaldehyde |
Article Data: | 3 |
Molecular Structure: | |
Formula: | C6H6N2O2 |
Molecular Weight: | 138.12 |
Synonyms: | 2-(1H-IMIDAZOL-2-YL)-MALONALDEHYDE;2-(1H-Imidazol-2-yl)-malondialdehyde |
Density: | 1.307 g/cm3 |
Melting Point: | 280 °C (decomp) |
Boiling Point: | 305.781 °C at 760 mmHg |
Flash Point: | 143.195 °C |
PSA: | 62.82000 |
LogP: | -0.10890 |
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This chemical is called 2-(1H-Imidazol-2-yl)-malonaldehyde, and its systematic name is 1H-imidazol-2-ylpropanedial. With the molecular formula of C6H6N2O2, its molecular weight is 138.12. The CAS registry number of this chemical is 51076-59-6.
Other characteristics of the 2-(1H-Imidazol-2-yl)-malonaldehyde can be summarised as followings: (1)ACD/LogP: -1.73; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 4; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 3; (10)Polar Surface Area: 62.82 Å2; (11)Index of Refraction: 1.543; (12)Molar Refractivity: 33.336 cm3; (13)Molar Volume: 105.689 cm3; (14)Polarizability: 13.215×10-24cm3; (15)Surface Tension: 59.74 dyne/cm; (16)Density: 1.307 g/cm3; (17)Flash Point: 143.195 °C; (18)Enthalpy of Vaporization: 54.625 kJ/mol; (19)Boiling Point: 305.781 °C at 760 mmHg; (20)Vapour Pressure: 0.001 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: O=CC(C=O)c1nccn1
2.InChI: InChI=1/C6H6N2O2/c9-3-5(4-10)6-7-1-2-8-6/h1-5H,(H,7,8)
3.InChIKey: LZUBFSKJDPQINC-UHFFFAOYAX