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| CAS No.: | 16640-87-2 |
|---|---|
| Name: | 1H-Indazole, 4-chloro-3-methyl- |
| Molecular Structure: | |
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| Formula: | C8H7ClN2 |
| Molecular Weight: | 166.61 |
| Synonyms: | 1H-Indazole, 4-chloro-3-Methyl-;4-Chloro-3-methyl-1H-indazole |
| Density: | 1.351 g/cm3 |
| Boiling Point: | 318.576 °C at 760 mmHg |
| Flash Point: | 175.924 °C |
| PSA: | 28.68000 |
| LogP: | 2.52470 |
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Specification
4-Chloro-3-methyl-1H-indazole, with the CAS registry number 16640-87-2, is also named as 1H-Indazole, 4-chloro-3-methyl-. This chemical's molecular formula is C8H7ClN2 and molecular weight is 166.61. What's more, its systematic name is 4-Chloro-3-methyl-1H-indazole.
Physical properties of 4-Chloro-3-methyl-1H-indazole are: (1)ACD/LogP: 2.875; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.88; (4)ACD/LogD (pH 7.4): 2.88; (5)ACD/BCF (pH 5.5): 90.18; (6)ACD/BCF (pH 7.4): 90.18; (7)ACD/KOC (pH 5.5): 873.11; (8)ACD/KOC (pH 7.4): 873.13; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 28.68 Å2; (13)Index of Refraction: 1.675; (14)Molar Refractivity: 46.34 cm3; (15)Molar Volume: 123.321 cm3; (16)Polarizability: 18.371×10-24cm3; (17)Surface Tension: 56.7 dyne/cm; (18)Density: 1.351 g/cm3; (19)Flash Point: 175.924 °C; (20)Enthalpy of Vaporization: 53.779 kJ/mol; (21)Boiling Point: 318.576 °C at 760 mmHg; (22)Vapour Pressure: 0.001 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: Clc2cccc1nnc(C)c12
(2)Std. InChI: InChI=1S/C8H7ClN2/c1-5-8-6(9)3-2-4-7(8)11-10-5/h2-4H,1H3,(H,10,11)
(3)Std. InChIKey: OTSQTAPYYDJLEN-UHFFFAOYSA-N