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CAS No.: | 95470-42-1 |
---|---|
Name: | IFLAB-BB F2108-0155 |
Article Data: | 10 |
Molecular Structure: | |
Formula: | C7H9BrN2O2 |
Molecular Weight: | 233.065 |
Synonyms: | Ethyl 2-bromo-5-methyl-4H-imidazole-4-carboxylate; |
Density: | 1.656 g/cm3 |
Melting Point: | 152-153 °C |
Boiling Point: | 265.275 °C at 760 mmHg |
Flash Point: | 114.235 °C |
PSA: | 54.98000 |
LogP: | 1.65730 |
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The 2-Bromo-5-methyl-4H-imidazole-4-carboxylic acid ethyl ester, with the CAS registry number 95470-42-1, is also known as 2-bromo-5-methyl-3H-imidazole-4-carboxylic acid ethyl ester. This chemical's molecular formula is C7H9BrN2O2 and molecular weight is 233.06. What's more, its systematic name is Ethyl 2-bromo-5-methyl-4H-imidazole-4-carboxylate.
Physical properties about the 2-Bromo-5-methyl-4H-imidazole-4-carboxylic acid ethyl ester are: (1) ACD/LogP: 1.20; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): 1.201; (4) ACD/LogD (pH 7.4): 1.201; (5) ACD/BCF (pH 5.5): 4.817; (6) ACD/BCF (pH 7.4): 4.818; (7) ACD/KOC (pH 5.5): 107.243; (8) ACD/KOC (pH 7.4): 107.248; (9) #H bond acceptors: 4; (10) #H bond donors: 0; (11) #Freely Rotating Bonds: 3; (12) Polar Surface Area: 51.02 Å2; (13) Index of Refraction: 1.595; (14) Molar Refractivity: 47.788 cm3; (15)Molar Volume: 140.699 cm3; (16) Polarizability: 18.945×10-24 cm3; (17) Surface Tension: 44.152 dyne/cm; (18) Density: 1.656 g/cm3; (19) Flash Point: 114.235 °C; (20) Enthalpy of Vaporization: 50.319 kJ/mol; (21) Boiling Point: 265.275 °C at 760 mmHg; (22) Vapour Pressure: 0.009 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: CCOC(=O)C1C(=NC(=N1)Br)C
(2) InChI: InChI=1/C7H9BrN2O2/c1-3-12-6(11)5-4(2)9-7(8)10-5/h5H,3H2,1-2H3
(3) InChIKey: QSEPBLJNTIAAAG-UHFFFAOYAV