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1H-Indole-1-carboxylicacid, 4-bromo-, 1,1-dimethylethyl ester (676448-17-2)

Identification
Name:1H-Indole-1-carboxylicacid, 4-bromo-, 1,1-dimethylethyl ester
Synonyms:4-Bromoindole-1-carboxylicAcid tert-Butyl Ester;tert-Butyl 4-bromo-1H-indole-1-carboxylate;
CAS:676448-17-2
Molecular Formula: C13H14BrNO2
Molecular Weight: 296.16
InChI: InChI=1/C12H13BrN2O2/c1-12(2,3)17-11(16)15-10-6-4-5-9(13)8(10)7-14-15/h4-7H,1-3H3
Molecular Structure: (C13H14BrNO2) 4-Bromoindole-1-carboxylicAcid tert-Butyl Ester;tert-Butyl 4-bromo-1H-indole-1-carboxylate;
Properties
Density:1.37g/cm3
Refractive index:1.599
Specification:

The 4-Bromoindole-1-carboxylic acid tert-butyl ester with cas registry number of 676448-17-2, belongs to the following product categories: (1)Indole; (2)API intermediates. Its systematic name and its IUPAC name are the same, which is tert-butyl 4-bromoindole-1-carboxylate.

Physical properties about this chemical are: (1)ACD/LogP: 4.63; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.63; (4)ACD/LogD (pH 7.4): 4.63; (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: 1.576; (10)Molar Refractivity: 71.08 cm3; (11)Molar Volume: 214.7 cm3; (12)Polarizability: 28.18×10-24cm3; (13)Surface Tension: 40.4 dyne/cm; (14)Enthalpy of Vaporization: 61.44 kJ/mol; (15)Vapour Pressure: 1.33E-05 mmHg at 25°C.

You can still convert the following datas into molecular structure: 
(1)SMILES: CC(C)(C)OC(=O)n1ccc2c1cccc2Br;
(2)InChI: InChI=1/C13H14BrNO2/c1-13(2,3)17-12(16)15-8-7-9-10(14)5-4-6-11(9)15/h4-8H,1-3H3;
(3)InChIKey: ZGBNKNOAADXGOH-UHFFFAOYAW;
(4)Std. InChI: InChI=1S/C13H14BrNO2/c1-13(2,3)17-12(16)15-8-7-9-10(14)5-4-6-11(9)15/h4-8H,1-3H3;
(5)Std. InChIKey: ZGBNKNOAADXGOH-UHFFFAOYSA-N

Safety Data
 

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