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| CAS No.: | 10075-52-2 |
|---|---|
| Name: | 5-Bromo-1-methyl-1H-indole |
| Article Data: | 3 |
| Molecular Structure: | |
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|
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| Formula: | C9H8BrN |
| Molecular Weight: | 210.073 |
| Synonyms: | Indole,5-bromo-1-methyl- (6CI,7CI,8CI);1-Methyl-5-bromoindole;5-Bromo-1-methyl-1H-indole;5-Bromo-1-methylindole;N-Methyl-5-bromoindole;NSC143238; |
| Density: | 1.47g/cm3 |
| Melting Point: | 43 °C |
| Boiling Point: | 300.9 °C at 760 mmHg |
| Flash Point: | 135.8 °C |
| Hazard Symbols: |
 Xn;  Xi
|
| Risk Codes: | 22-36/37/38 |
| Safety: | 22-26-36/37/39 |
| PSA: | 4.93000 |
| LogP: | 2.94080 |
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Specification
The 5-Bromo-1-methyl-1H-indole, with CAS registry number 10075-52-2, belongs to the following product categories: (1)Blocks; (2)Bromides; (3)Indoles Oxindoles; (4)Indole. It has the systematic name of 5-bromo-1-methyl-1H-indole. Besides this, it is also called 1H-indole, 5-bromo-1-methyl-. And the chemical formula of this chemical is C9H8BrN.
Physical properties of 5-Bromo-1-methyl-1H-indole: (1)ACD/LogP: 3.31; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 1; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 0; (6)Polar Surface Area: 4.93 Å2; (7)Index of Refraction: 1.621; (8)Molar Refractivity: 50.24 cm3; (9)Molar Volume: 142.7 cm3; (10)Polarizability: 19.92×10-24cm3; (11)Surface Tension: 41.5 dyne/cm; (12)Enthalpy of Vaporization: 51.93 kJ/mol; (13)Vapour Pressure: 0.00195 mmHg at 25°C.
Preparation: this chemical can be prepared by iodomethane and 5-bromo-indole. This reaction will need reagent NaH and solvent tetrahydrofuran. The yield is about 100%.
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When you are using this chemical, please be cautious about it as the following:
The 5-Bromo-1-methyl-1H-indole irritates to eyes, respiratory system and skin. And this chemical is harmful if swallowed, so do not breathe dust. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: Brc1cc2c(cc1)n(cc2)C
(2)InChI: InChI=1/C9H8BrN/c1-11-5-4-7-6-8(10)2-3-9(7)11/h2-6H,1H3
(3)InChIKey: SBOITLSQLQGSLO-UHFFFAOYAY
(4)Std. InChI: InChI=1S/C9H8BrN/c1-11-5-4-7-6-8(10)2-3-9(7)11/h2-6H,1H3
(5)Std. InChIKey: SBOITLSQLQGSLO-UHFFFAOYSA-N