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CAS No.: | 61995-52-6 |
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Name: | 1-Acetyl-5-bromoindole |
Article Data: | 13 |
Molecular Structure: | |
Formula: | C10H8BrNO |
Molecular Weight: | 238.084 |
Synonyms: | 1-Acetyl-5-bromo-1H-indole; |
EINECS: | 200-258-5 |
Density: | 1.52 g/cm3 |
Boiling Point: | 320 °C at 760 mmHg |
Flash Point: | 147.3 °C |
Risk Codes: | 36 |
Safety: | 26 |
PSA: | 22.00000 |
LogP: | 3.06390 |
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The 1-Acetyl-5-bromoindole, with the CAS registry number of 61995-52-6, is also known as 1-Acetyl-5-bromo-1H-indole. It belongs to the product category of Indoles and Derivatives. This chemical's molecular formula is C10H8BrNO and molecular weight is 238.08. What's more, its IUPAC name is 1-(5-Bromoindol-1-yl)ethanone.
Physical properties about 1-Acetyl-5-bromoindole are: (1)ACD/LogP: 2.95; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.95; (4)ACD/LogD (pH 7.4): 2.95; (5)#H bond acceptors: 2; (6)#H bond donors: 0; (7)#Freely Rotating Bonds: 0; (8)Polar Surface Area: 22 Å2; (9)Index of Refraction: 1.631; (10)Molar Refractivity: 55.7 cm3; (11)Molar Volume: 156.2 cm3; (12)Polarizability: 22.08×10-24 cm3; (13)Surface Tension: 45.8 dyne/cm; (14)Density: 1.52 g/cm3; (15)Flash Point: 147.3 °C; (16)Enthalpy of Vaporization: 56.16 kJ/mol; (17)Boiling Point: 320 °C at 760 mmHg; (18)Vapour Pressure: 0.000327 mmHg at 25 °C.
Preparation: this chemical is prepared by reaction of Acetyl chloride with 5-Bromo-indole. The reaction needs reagents Bu4N+HSO4- and NaOH. The yield is about 98 %.
Uses: it is used to produce other chemicals. For example, it is used to produce 1-Acetyl-5-bromo-3-hydroxy-2-methoxyindole at ambient temperature. This reaction needs reagent MoO5•HMPA and solvent Methanol. Other condition of this reaction is reaction time of 7 days. The yield is about 54 %.
You can still convert the following datas into molecular structure:
(1) SMILES: CC(=O)n1ccc2c1ccc(c2)Br
(2) InChI: InChI=1/C10H8BrNO/c1-7(13)12-5-4-8-6-9(11)2-3-10(8)12/h2-6H,1H3
(3) InChIKey: BOMKWHSZGCMFEG-UHFFFAOYAV