1H-Indole-1-carboxylicacid, 6-cyano-, 1,1-dimethylethyl ester supplier

Name
6-CYANO-1H-INDOLE, N-BOC PROTECTED 98
EINECS
CAS No. 889676-34-0
Article Data6
CAS DataBase
Density 1.12g/cm³
Solubility
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
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols Xi
Synonyms 1-Boc-6-cyanoindole;N-tert-Butoxycarbonyl-6-cyanoindole;
PSA 55.02000
LogP 3.29618

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

Product Name

6-CYANO-1H-INDOLE, N-BOC PROTECTED 98

1H-Indole-1-carboxylicacid, 6-cyano-, 1,1-dimethylethyl ester Specification

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