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374818-66-3

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Basic Information
CAS No.: 374818-66-3
Name: 5-Iodo-1H-indole, N-BOC protected
Article Data: 10
Molecular Structure:
Molecular Structure of 374818-66-3 (5-Iodo-1H-indole, N-BOC protected)
Formula: C13H14INO2
Molecular Weight: 343.164
Synonyms: 1-(tert-Butoxycarbonyl)-5-iodoindole;5-Iodo-1-(tert-butoxycarbonyl)indole;5-Iodoindole-1-carboxylic acid tert-butylester;
Density: 1.56 g/cm3
Boiling Point: 388.372 °C at 760 mmHg
Flash Point: 188.681 °C
Hazard Symbols: IrritantXi
PSA: 31.23000
LogP: 4.02910
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Specification

The 1H-Indole-1-carboxylicacid, 5-iodo-, 1,1-dimethylethyl ester, with the CAS registry number 374818-66-3, is also known as 1-BOC-5-iodoindole. It belongs to the product categories of Blocks; IndolesOxindoles; Iodides. This chemical's molecular formula is C13H14INO2 and molecular weight is 343.16. What's more, its systematic name is tert-butyl 5-iodo-1H-indole-1-carboxylate.

Physical properties of 1H-Indole-1-carboxylicacid, 5-iodo-, 1,1-dimethylethyl ester are: (1)ACD/LogP: 5.77; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5; (4)ACD/LogD (pH 7.4): 5; (5)ACD/BCF (pH 5.5): 3086; (6)ACD/BCF (pH 7.4): 3086; (7)ACD/KOC (pH 5.5): 10947; (8)ACD/KOC (pH 7.4): 10947; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 31.23 Å2; (13)Index of Refraction: 1.61; (14)Molar Refractivity: 76.185 cm3; (15)Molar Volume: 219.825 cm3; (16)Polarizability: 30.202×10-24 cm3; (17)Surface Tension: 42.329 dyne/cm; (18)Density: 1.561 g/cm3; (19)Flash Point: 188.681 °C; (20)Enthalpy of Vaporization: 63.757 kJ/mol; (21)Boiling Point: 388.372 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(C)(C)OC(=O)n2ccc1cc(I)ccc12
(2)InChI: InChI=1/C13H14INO2/c1-13(2,3)17-12(16)15-7-6-9-8-10(14)4-5-11(9)15/h4-8H,1-3H3
(3)InChIKey: RMYVMKHVFXTKPF-UHFFFAOYAW