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| CAS No.: | 518987-35-4 |
|---|---|
| Name: | 5-METHYL-3-(1H)INDAZOLE CARBOXALDEHYDE |
| Molecular Structure: | |
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| Formula: | C9H8N2O |
| Molecular Weight: | 160.17 |
| Synonyms: | 5-Methyl-1H-indazole-3-carboxaldehyde;1H-indazole-3-carboxaldehyde, 5-methyl-; |
| EINECS: | 604-604-1 |
| Density: | 1.302 g/cm3 |
| Boiling Point: | 366.3 °C at 760 mmHg |
| Flash Point: | 178.97 °C |
| PSA: | 45.75000 |
| LogP: | 1.68380 |
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Specification
The 5-Methyl-1H-indazole-3-carbaldehyde, with the cas registry number 518987-35-4, is also called1H-indazole-3-carboxaldehyde, 5-methyl-. It belongs to the product categories of Aldehyde and Indazole. And the molecular formula of the chemical is C9H8N2O.
The characteristics of this chemical are as followings: (1)ACD/LogP: 2.23; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 29; (6)ACD/BCF (pH 7.4): 29; (7)ACD/KOC (pH 5.5): 388; (8)ACD/KOC (pH 7.4): 388; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 45.75 Å2; (13)Index of Refraction: 1.712; (14)Molar Refractivity: 48.198 cm3; (15)Molar Volume: 123.037 cm3; (16)Polarizability: 19.107×10-24cm3; (17)Surface Tension: 63.678 dyne/cm; (18)Density: 1.302 g/cm3; (19)Flash Point: 178.97 °C; (20)Enthalpy of Vaporization: 61.27 kJ/mol; (21)Boiling Point: 366.3 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Cc1ccc2c(c1)c(n[nH]2)C=O
(2)InChI: InChI=1/C9H8N2O/c1-6-2-3-8-7(4-6)9(5-12)11-10-8/h2-5H,1H3,(H,10,11)
(3)InChIKey: YANNNIQPHXCXGE-UHFFFAOYAS