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406170-08-9

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Basic Information
CAS No.: 406170-08-9
Name: 4-CHLORO-3-IODOINDOLE-1-CARBOXYLIC ACID TERT-BUTYL ESTER
Article Data: 1
Molecular Structure:
Molecular Structure of 406170-08-9 (4-CHLORO-3-IODOINDOLE-1-CARBOXYLIC ACID TERT-BUTYL ESTER)
Formula: C13H13ClINO2
Molecular Weight: 377.609
Synonyms: 4-CHLORO-3-IODOINDOLE-1-CARBOXYLIC ACID TERT-BUTYL ESTER;4-Chloro-3-iodoindole, N-BOC protected
Density: 1.648 g/cm3
Boiling Point: 417.14 °C at 760 mmHg
Flash Point: 206.079 °C
PSA: 31.23000
LogP: 4.68250
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Specification

This chemical is called 4-Chloro-3-iodoindole-1-carboxylic acid tert-butyl ester, and its CAS registry number is 406170-08-9. With the molecular formula of C13H13ClINO2, its molecular weight is 377.61.

Other characteristics of the 4-Chloro-3-iodoindole-1-carboxylic acid tert-butyl ester can be summarised as followings: (1)ACD/LogP: 6.43; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.432; (4)ACD/LogD (pH 7.4): 6.432; (5)ACD/BCF (pH 5.5): 45547.387; (6)ACD/BCF (pH 7.4): 45547.387; (7)ACD/KOC (pH 5.5): 75181.508; (8)ACD/KOC (pH 7.4): 75181.508; (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: 1.623; (14)Molar Refractivity: 80.785 cm3; (15)Molar Volume: 229.15 cm3; (16)Polarizability: 32.026×10-24cm3; (17)Surface Tension: 43.816 dyne/cm; (18)Density: 1.648 g/cm3; (19)Flash Point: 206.079 °C; (20)Enthalpy of Vaporization: 67.049 kJ/mol; (21)Boiling Point: 417.14 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure: 
1.SMILES: CC(C)(C)OC(=O)n1cc(c2c1cccc2Cl)I
2.InChI: InChI=1/C13H13ClINO2/c1-13(2,3)18-12(17)16-7-9(15)11-8(14)5-4-6-10(11)16/h4-7H,1-3H3
3.InChIKey: ZBQBNVGPPMFZTI-UHFFFAOYAL