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| Name |
tert-Butyl 4-bromo-3-iodo-indole-1-carboxylate |
EINECS | N/A |
| CAS No. | 406170-09-0 | Density | 1.81 g/cm3 |
| PSA | 31.23000 | LogP | 4.79160 |
| Solubility | N/A | Melting Point |
N/A |
| Formula | C13H13BrINO2 | Boiling Point | 434 °C at 760 mmHg |
| Molecular Weight | 422.06 | Flash Point | 216.3 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols |
 Xi
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| Synonyms |
4-BROMO-3-IODOINDOLE-1-CARBOXYLIC ACID TERT-BUTYL ESTER;4-BROMO-3-IODOINDOLE, N-BOC PROTECTED;4-Bromo-3-iodoindole, N-BOC protected 98%;4-bromo-3-iodoindole-1-carboxylic acid t-butyl ester;1H-Indole-1-carboxylic acid, 4-broMo-3-iodo-, 1,1-diMethylethyl ester |
tert-Butyl 4-bromo-3-iodo-indole-1-carboxylate Specification
This chemical is called tert-Butyl 4-bromo-3-iodo-indole-1-carboxylate, and its CAS registry number is 406170-09-0. With the molecular formula of C13H13BrINO2, its molecular weight is 422.06.
Other characteristics of the tert-Butyl 4-bromo-3-iodo-indole-1-carboxylate can be summarised as followings: (1)ACD/LogP: 5.67; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.67; (4)ACD/LogD (pH 7.4): 5.67 ; (5)#H bond acceptors: 3; (6)#H bond donors: 0; (7)#Freely Rotating Bonds: 2; (8)Polar Surface Area: 31.23 Å2; (9)Index of Refraction: 1.64; (10)Molar Refractivity: 83.74 cm3; (11)Molar Volume: 232.4 cm3; (12)Polarizability: 33.19×10-24cm3; (13)Surface Tension: 45.6 dyne/cm; (14)Density: 1.81 g/cm3; (15)Flash Point: 216.3 °C; (16)Enthalpy of Vaporization: 69 kJ/mol; (17)Boiling Point: 434 °C at 760 mmHg; (18)Vapour Pressure: 9.82E-08 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: CC(C)(C)OC(=O)n1cc(c2c1cccc2Br)I
2.InChI: InChI=1/C13H13BrINO2/c1-13(2,3)18-12(17)16-7-9(15)11-8(14)5-4-6-10(11)16/h4-7H,1-3H3
3.InChIKey: CYHAIEGIFOBUMF-UHFFFAOYAB
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