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348640-12-0

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Basic Information
CAS No.: 348640-12-0
Name: 3-BROMO-5-CYANOINDOLE-1-CARBOXYLIC ACID TERT-BUTYL ESTER
Article Data: 3
Molecular Structure:
Molecular Structure of 348640-12-0 (3-BROMO-5-CYANOINDOLE-1-CARBOXYLIC ACID TERT-BUTYL ESTER)
Formula: C14H13BrN2O2
Molecular Weight: 321.173
Synonyms: 3-Bromo-5-cyanoindole-1-carboxylicacid tert-butyl ester;
EINECS: 604-604-1
Density: 1.41 g/cm3
Boiling Point: 433 °C at 760 mmHg
Flash Point: 215.7 °C
Hazard Symbols: IrritantXi
PSA: 55.02000
LogP: 4.05868
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Specification

The 1H-Indole-1-carboxylicacid, 3-bromo-5-cyano-, 1, 1-dimethylethyl ester, with the CAS registry number of 348640-12-0, is also known as 3-Bromo-5-cyanoindole-1-carboxylic acid tert-butyl ester. This chemical's molecular formula is C14H13BrN2O2 and molecular weight is 321.17. What's more, its IUPAC name is tert-Butyl 3-bromo-5-cyanoindole-1-carboxylate.

Physical properties about 1H-Indole-1-carboxylicacid, 3-bromo-5-cyano-, 1, 1-dimethylethyl ester are: (1)ACD/LogP: 4.07; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.07; (4)ACD/LogD (pH 7.4): 4.07; (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: 1.597; (10)Molar Refractivity: 77.61 cm3; (11)Molar Volume: 227.6 cm3; (12)Polarizability: 30.76×10-24 cm3; (13)Surface Tension: 44.2 dyne/cm; (14)Density: 1.41 g/cm3; (15)Flash Point: 215.7 °C; (16)Enthalpy of Vaporization: 68.89 kJ/mol; (17)Boiling Point: 433 °C at 760 mmHg; (18)Vapour Pressure: 1.06E-07 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: CC(C)(C)OC(=O)n1cc(c2c1ccc(c2)C#N)Br
(2) InChI: InChI=1/C14H13BrN2O2/c1-14(2,3)19-13(18)17-8-11(15)10-6-9(7-16)4-5-12(10)17/h4-6,8H,1-3H3
(3) InChIKey: HVLILIWVZXFTEM-UHFFFAOYAG