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CAS No.: | 714273-83-3 |
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Name: | 1H-Imidazole-4-carboxaldehyde, 5-(1,1-dimethylethyl)- (9CI) |
Article Data: | 11 |
Molecular Structure: | |
Formula: | C8H12N2O |
Molecular Weight: | 152.196 |
Synonyms: | 1H-Imidazole-4-carboxaldehyde, 5-(1,1-dimethylethyl)- (9CI); |
EINECS: | 202-303-5 |
Density: | 1.092 g/cm3 |
Boiling Point: | 338.876 °C at 760 mmHg |
Flash Point: | 162.978 °C |
PSA: | 45.75000 |
LogP: | 1.51970 |
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The 4-(2-Methyl-2-propanyl)-1H-imidazole-5-carbaldehyde, with the CAS registry number 714273-83-3, is also known as 1H-Imidazole-5-carboxaldehyde, 4-(1,1-dimethylethyl)-. It belongs to the product category of Aldehyde. This chemical's molecular formula is C8H12N2O and molecular weight is 152.19. What's more, its systematic name is 4-(2-Methyl-2-propanyl)-1H-imidazole-5-carbaldehyde.
Physical properties of 4-(2-Methyl-2-propanyl)-1H-imidazole-5-carbaldehyde are: (1)ACD/LogP: 1.889; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.88; (4)ACD/LogD (pH 7.4): 1.89; (5)ACD/BCF (pH 5.5): 15.76; (6)ACD/BCF (pH 7.4): 16.06; (7)ACD/KOC (pH 5.5): 249.06; (8)ACD/KOC (pH 7.4): 253.95; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 45.75 Å2; (13)Index of Refraction: 1.543; (14)Molar Refractivity: 43.917 cm3; (15)Molar Volume: 139.333 cm3; (16)Polarizability: 17.41×10-24cm3; (17)Surface Tension: 41.7 dyne/cm; (18)Density: 1.092 g/cm3; (19)Flash Point: 162.978 °C; (20)Enthalpy of Vaporization: 58.227 kJ/mol; (21)Boiling Point: 338.876 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: CC(C)(C)c1ncnc1C=O
(2)Std. InChI: InChI=1S/C8H12N2O/c1-8(2,3)7-6(4-11)9-5-10-7/h4-5H,1-3H3,(H,9,10)
(3)Std. InChIKey: FSTXHTKEZGSDNN-UHFFFAOYSA-N