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| CAS No.: | 870837-18-6 |
|---|---|
| Name: | 3-Methoxy-4-(4-methyl-1H-imidazol-1-yl)benzaldehyde |
| Article Data: | 18 |
| Molecular Structure: | |
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| Formula: | C12H12N2O2 |
| Molecular Weight: | 216.239 |
| Synonyms: | 3-Methoxy-4-(4-methylimidazol-1-yl)benzaldehyde; |
| Density: | 1.161 g/cm3 |
| Boiling Point: | 415.094 °C at 760 mmHg |
| Flash Point: | 204.842 °C |
| PSA: | 44.12000 |
| LogP: | 2.00180 |
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Specification
The IUPAC name of 3-Methoxy-4-(4-methyl-1H-imidazol-1-yl)benzaldehyde is 3-Methoxy-4-(4-methylimidazol-1-yl)benzaldehyde. With the CAS registry number 870837-18-6, it is also named as Benzaldehyde,3-methoxy-4-(4-methyl-1H-imidazol-1-yl)-. In addition, its molecular formula is C12H12N2O2 and its molecular weight is 216.24.
The other characteristics of 3-Methoxy-4-(4-methyl-1H-imidazol-1-yl)benzaldehyde can be summarized as: (1)ACD/LogP: 1.74; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.474; (4)ACD/LogD (pH 7.4): 1.735; (5)ACD/BCF (pH 5.5): 6.7; (6)ACD/BCF (pH 7.4): 12.234; (7)ACD/KOC (pH 5.5): 114.095; (8)ACD/KOC (pH 7.4): 208.348; (9)H bond acceptors: 4; (10)H bond donors: 0; (11)Freely Rotating Bonds: 3; (12)Polar Surface Area: 44.12 Å2; (13)Index of Refraction: 1.576; (14)Molar Refractivity: 61.63 cm3; (15)Molar Volume: 186.313 cm3; (16)Polarizability: 24.432×10-24cm3; (17)Surface Tension: 41.106 dyne/cm; (18)Density: 1.161 g/cm3; (19)Flash Point: 204.842 °C; (20)Enthalpy of Vaporization: 66.813 kJ/mol; (21)Boiling Point: 415.094 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES:Cc1cn(cn1)c2ccc(cc2OC)C=O
(2)InChI:InChI=1/C12H12N2O2/c1-9-6-14(8-13-9)11-4-3-10(7-15)5-12(11)16-2/h3-8H,1-2H3
(3)InChIKey:ZPKLQDKQGVSJST-UHFFFAOYAA
(4)Std. InChI:InChI=1S/C12H12N2O2/c1-9-6-14(8-13-9)11-4-3-10(7-15)5-12(11)16-2/h3-8H,1-2H3
(5)Std. InChIKey:ZPKLQDKQGVSJST-UHFFFAOYSA-N