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| CAS No.: | 279226-70-9 |
|---|---|
| Name: | 1H-Benzimidazole-5-carboxaldehyde,1-methyl- |
| Molecular Structure: | |
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| Formula: | C9H8N2O |
| Molecular Weight: | 160.175 |
| Synonyms: | 1-Methyl-1H-benzimidazole-5-carboxaldehyde;1-Methylbenzimidazole-5-carboxaldehyde;1-methyl-1H-benzimidazole-5-carbaldehyde;1H-benzimidazole-5-carboxaldehyde, 1-methyl-; |
| Density: | 1.21 g/cm3 |
| Boiling Point: | 336.9 °C at 760 mmHg |
| Flash Point: | 157.5 °C |
| PSA: | 34.89000 |
| LogP: | 1.38580 |
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Specification
The 1H-Benzimidazole-5-carboxaldehyde,1-methyl-, with the CAS registry number 279226-70-9, has the systematic name of 1-methyl-1H-benzimidazole-5-carbaldehyde. It belongs to the following product categories: Aldehyde; Benzimidazole; Aminetertiary. And the molecular formula of the chemical is C9H8N2O.
The characteristics of 1H-Benzimidazole-5-carboxaldehyde,1-methyl- are as followings: (1)ACD/LogP: 0.86; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.82; (4)ACD/LogD (pH 7.4): 0.86; (5)ACD/BCF (pH 5.5): 2.39; (6)ACD/BCF (pH 7.4): 2.67; (7)ACD/KOC (pH 5.5): 63.03; (8)ACD/KOC (pH 7.4): 70.18; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 34.89 Å2; (13)Index of Refraction: 1.622; (14)Molar Refractivity: 46.59 cm3; (15)Molar Volume: 132.2 cm3; (16)Polarizability: 18.47×10-24cm3; (17)Surface Tension: 45.9 dyne/cm; (18)Density: 1.21 g/cm3; (19)Flash Point: 157.5 °C; (20)Enthalpy of Vaporization: 58.01 kJ/mol; (21)Boiling Point: 336.9 °C at 760 mmHg; (22)Vapour Pressure: 0.000109 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=Cc1cc2ncn(C)c2cc1
(2)InChI: InChI=1/C9H8N2O/c1-11-6-10-8-4-7(5-12)2-3-9(8)11/h2-6H,1H3
(3)InChIKey: PZIDCZRIHGNHPD-UHFFFAOYAV