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CAS No.: | 590417-55-3 |
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Name: | 4-BROMO-1-METHYL-1H-INDOLE |
Article Data: | 31 |
Molecular Structure: | |
Formula: | C9H8BrN |
Molecular Weight: | 210.073 |
Synonyms: | 4-Bromo-1-methyl-1H-indole; |
Density: | 1.472 g/cm3 |
Boiling Point: | 300.878 °C at 760 mmHg |
Flash Point: | 135.766 °C |
Hazard Symbols: | Xi |
Risk Codes: | 22-41 |
Safety: | 26 |
PSA: | 4.93000 |
LogP: | 2.94080 |
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The 1H-Indole, 4-bromo-1-methyl-, with the CAS registry number of 590417-55-3, is also known as 4-Bromo-1-methyl-1H-indole 97%. This chemical's molecular formula is C9H8BrN and molecular weight is 210.07. What's more, its systematic name is 4-bromo-1-methyl-1H-indole. Besides, it can be stored at room temperature.
Physical properties about 1H-Indole, 4-bromo-1-methyl- are: (1)ACD/LogP: 3.24; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3; (4)ACD/LogD (pH 7.4): 3; (5)ACD/BCF (pH 5.5): 194; (6)ACD/BCF (pH 7.4): 194; (7)ACD/KOC (pH 5.5): 1509; (8)ACD/KOC (pH 7.4): 1509; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 4.93 Å2; (13)Index of Refraction: 1.622; (14)Molar Refractivity: 50.248 cm3; (15)Molar Volume: 142.754 cm3; (16)Surface Tension: 41.527 dyne/cm; (17)Density: 1.472 g/cm3; (18)Flash Point: 135.766 °C; (19)Enthalpy of Vaporization: 51.935 kJ/mol; (20)Boiling Point: 300.878 °C at 760 mmHg; (21)Vapour Pressure: 0.002 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: Brc2cccc1c2ccn1C
(2) InChI: InChI=1/C9H8BrN/c1-11-6-5-7-8(10)3-2-4-9(7)11/h2-6H,1H3
(3) InChIKey: JZOSXTYDJPHXQD-UHFFFAOYAD