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Cas Database |
| Name |
1H-Indole-1-carboxylicacid, 5-bromo-2,3-dihydro-, 1,1-dimethylethyl ester |
EINECS | N/A |
| CAS No. | 261732-38-1 | Density | 1.4 g/cm3 |
| PSA | 29.54000 | LogP | 3.81170 |
| Solubility | N/A | Melting Point |
126-128°C |
| Formula | C13H16BrNO2 | Boiling Point | 362.854 °C at 760 mmHg |
| Molecular Weight | 298.18 | Flash Point | 173.248 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | 26-45-60-61 | Risk Codes | 25-36/37/38-50/53 |
| Molecular Structure |
|
Hazard Symbols | T,N |
| Synonyms |
5-Bromo-1-(tert-butyloxycarbonyl)-2,3-dihydro-1H-indole;5-Bromo-2,3-dihydroindole-1-carboxylic acid tert-butyl ester;1-Boc-5-bromoindoline;N-Boc-5-bromoindoline; |
Article Data | 32 |
1H-Indole-1-carboxylicacid, 5-bromo-2,3-dihydro-, 1,1-dimethylethyl ester Specification
The 1H-Indole-1-carboxylicacid, 5-bromo-2,3-dihydro-, 1,1-dimethylethyl ester with CAS registry number of 261732-38-1 is also known as 1-Boc-5-bromoindoline. The systematic name is tert-Butyl 5-bromoindoline-1-carboxylate. In addition, the formula is C13H16BrNO2 and the molecular weight is 298.18.
Physical properties about 1H-Indole-1-carboxylicacid, 5-bromo-2,3-dihydro-, 1,1-dimethylethyl ester are: (1)ACD/LogP: 3.81; (2)ACD/LogD (pH 5.5): 4; (3)ACD/LogD (pH 7.4): 4; (4)ACD/BCF (pH 5.5): 1161; (5)ACD/BCF (pH 7.4): 1161; (6)ACD/KOC (pH 5.5): 5438; (7)ACD/KOC (pH 7.4): 5438; (8)#H bond acceptors: 3; (9)#Freely Rotating Bonds: 2; (10)Index of Refraction: 1.57; (11)Molar Refractivity: 69.887 cm3; (12)Molar Volume: 212.953 cm3; (13)Surface Tension: 45.139 dyne/cm; (14)Density: 1.4 g/cm3; (15)Flash Point: 173.248 °C; (16)Enthalpy of Vaporization: 60.885 kJ/mol; (17)Boiling Point: 362.854 °C at 760 mmHg.
You can still convert the following datas into molecular structure:
1. SMILES: CC(C)(C)OC(=O)N2CCc1cc(Br)ccc12
2. InChI: InChI=1/C13H16BrNO2/c1-13(2,3)17-12(16)15-7-6-9-8-10(14)4-5-11(9)15/h4-5,8H,6-7H2,1-3H3
3. InChIKey: UOCVSZYBRMGQOL-UHFFFAOYAY
4. Std. InChI: InChI=1S/C13H16BrNO2/c1-13(2,3)17-12(16)15-7-6-9-8-10(14)4-5-11(9)15/h4-5,8H,6-7H2,1-3H3
5. Std. InChIKey: UOCVSZYBRMGQOL-UHFFFAOYSA-N
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