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| CAS No.: | 78155-74-5 |
|---|---|
| Name: | Methyl 5-bromo-1H-indazole-3-carboxylate |
| Article Data: | 16 |
| Molecular Structure: | |
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| Formula: | C9H7BrN2O2 |
| Molecular Weight: | 255.071 |
| Synonyms: | Methyl5-bromo-1H-indazole-3-carboxylate;methyl 5-bromo-1H-indazole-3-carboxylate;1H-indazole-3-carboxylic acid, 5-bromo-, methyl ester;Methyl-5-brom-1H-indazol-3-carboxylat; |
| Density: | 1.709 g/cm3 |
| Melting Point: | 208-210℃ |
| Boiling Point: | 399.7 °C at 760 mmHg |
| Flash Point: | 195.5 °C |
| PSA: | 54.98000 |
| LogP: | 2.11200 |
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Specification
The Methyl 5-bromo-1H-indazole-3-carboxylate, with the CAS registry number 78155-74-5, has systematic name of methyl 5-bromo-1H-indazole-3-carboxylate. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C9H7BrN2O2.
The characteristics of Methyl 5-bromo-1H-indazole-3-carboxylate are as followings: (1)ACD/LogP: 2.57; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.57; (4)ACD/LogD (pH 7.4): 2.57 ; (5)#H bond acceptors: 4; (6)#H bond donors: 1; (7)#Freely Rotating Bonds: 2; (8)Polar Surface Area: 54.98 Å2; (9)Index of Refraction: 1.675; (10)Molar Refractivity: 56.08 cm3; (11)Molar Volume: 149.1 cm3; (12)Polarizability: 22.23×10-24cm3; (13)Surface Tension: 62.9 dyne/cm; (14)Density: 1.709 g/cm3; (15)Flash Point: 195.5 °C; (16)Enthalpy of Vaporization: 65.04 kJ/mol; (17)Boiling Point: 399.7 °C at 760 mmHg; (18)Vapour Pressure: 1.35E-06 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: COC(=O)c1c2cc(ccc2[nH]n1)Br
(2)InChI: InChI=1/C9H7BrN2O2/c1-14-9(13)8-6-4-5(10)2-3-7(6)11-12-8/h2-4H,1H3,(H,11,12)
(3)InChIKey: WVNKCZKRGOOMNU-UHFFFAOYAQ