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CAS No.: | 61689-98-3 |
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Name: | 1H-Benzimidazole-2-ethanethioamide(9CI) |
Article Data: | 2 |
Molecular Structure: | |
Formula: | C9H9N3S |
Molecular Weight: | 191.25 |
Synonyms: | 1H-Benzimidazole-2-ethanethioamide(9CI);1H-Benzimidazole-2-ethanethioamide |
EINECS: | 604-604-1 |
Density: | 1.4 g/cm3 |
Melting Point: | 171-173℃ |
Boiling Point: | 466.4 °C at 760 mmHg |
Flash Point: | 235.8 °C |
PSA: | 86.79000 |
LogP: | 2.09180 |
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This chemical is called 1H-Benzimidazole-2-ethanethioamide, and its CAS registry number is 61689-98-3. With the molecular formula of C9H9N3S, its molecular weight is 191.25. Additionally, its product category is Benzimidazole.
Other characteristics of the 1H-Benzimidazole-2-ethanethioamide can be summarised as followings: (1)ACD/LogP: 1.13; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.78; (4)ACD/LogD (pH 7.4): 1.12; (5)ACD/BCF (pH 5.5): 1.9; (6)ACD/BCF (pH 7.4): 4.17; (7)ACD/KOC (pH 5.5): 43.88; (8)ACD/KOC (pH 7.4): 96.33; (9)#H bond acceptors: 3; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 53.15 Å2; (13)Index of Refraction: 1.774; (14)Molar Refractivity: 56.99 cm3; (15)Molar Volume: 136.5 cm3; (16)Polarizability: 22.59×10-24cm3; (17)Surface Tension: 86.9 dyne/cm; (18)Density: 1.4 g/cm3; (19)Flash Point: 235.8 °C; (20)Enthalpy of Vaporization: 72.81 kJ/mol; (21)Boiling Point: 466.4 °C at 760 mmHg; (22)Vapour Pressure: 7.12E-09 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: S=C(N)Cc2nc1ccccc1n2
2.InChI: InChI=1/C9H9N3S/c10-8(13)5-9-11-6-3-1-2-4-7(6)12-9/h1-4H,5H2,(H2,10,13)(H,11,12)
3.InChIKey: KMURXFMBQTXIRR-UHFFFAOYAD