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Cas Database |
| Name |
1H-Indole-1-carboxylicacid, 6-cyano-, 1,1-dimethylethyl ester |
EINECS | N/A |
| CAS No. | 889676-34-0 | Density | 1.12g/cm3 |
| PSA | 55.02000 | LogP | 3.29618 |
| Solubility | N/A | Melting Point |
124-126°C |
| Formula | C14H14N2O2 | Boiling Point | 386.4 °C at 760 mmHg |
| Molecular Weight | 242.2766 | Flash Point | 187.5 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols |
 Xi
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| Synonyms |
1-Boc-6-cyanoindole;N-tert-Butoxycarbonyl-6-cyanoindole; |
Article Data | 6 |
1H-Indole-1-carboxylicacid, 6-cyano-, 1,1-dimethylethyl ester Specification
The 1H-Indole-1-carboxylicacid, 6-cyano-, 1,1-dimethylethyl ester, with CAS registry number 889676-34-0, belongs to the following product categories: (1)Blocks; (2)Carboxes; (3)Indoles Oxindoles; (4)Indole. It has the systematic name of tert-butyl 6-cyanoindole-1-carboxylate. And this chemical should be kept cold.
Physical properties of 1H-Indole-1-carboxylicacid, 6-cyano-, 1,1-dimethylethyl ester: (1)ACD/LogP: 3.30; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.3; (4)ACD/LogD (pH 7.4): 3.3; (5)#H bond acceptors: 4; (6)#H bond donors: 0; (7)#Freely Rotating Bonds: 2; (8)Polar Surface Area: 55.02 Å2; (9)Index of Refraction: 1.564; (10)Molar Refractivity: 70.05 cm3; (11)Molar Volume: 215 cm3; (12)Polarizability: 27.77×10-24cm3; (13)Surface Tension: 40.8 dyne/cm; (14)Enthalpy of Vaporization: 63.53 kJ/mol; (15)Vapour Pressure: 3.56E-06 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: CC(C)(C)OC(=O)n1ccc2c1cc(cc2)C#N
(2)InChI: InChI=1/C14H14N2O2/c1-14(2,3)18-13(17)16-7-6-11-5-4-10(9-15)8-12(11)16/h4-8H,1-3H3
(3)InChIKey: DCIWEPSVBLICSS-UHFFFAOYAQ
(4)Std. InChI: InChI=1S/C14H14N2O2/c1-14(2,3)18-13(17)16-7-6-11-5-4-10(9-15)8-12(11)16/h4-8H,1-3H3
(5)Std. InChIKey: DCIWEPSVBLICSS-UHFFFAOYSA-N
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