Product Name

  • Name

    5-BROMO-3-IODOINDOLE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

  • EINECS
  • CAS No. 850349-72-3
  • Density 1.816 g/cm3
  • Solubility
  • Melting Point
  • Formula C13H13BrINO2
  • Boiling Point 433.976 °C at 760 mmHg
  • Molecular Weight 422.06
  • Flash Point 216.261 °C
  • Transport Information
  • Appearance
  • Safety
  • Risk Codes
  • Molecular Structure Molecular Structure of 850349-72-3 (5-BROMO-3-IODOINDOLE-1-CARBOXYLIC ACID TERT-BUTYL ESTER)
  • Hazard Symbols IrritantXi
  • Synonyms 5-BROMO-3-IODOINDOLE-1-CARBOXYLIC ACID TERT-BUTYL ESTER;5-BROMO-3-IODOINDOLE, N-BOC PROTECTED;1-BOC-5-BROMO-3-IODO-INDOLE;tert-butyl 5-bromo-3-iodo-1H-indole-1-carboxylate;1H-Indole-1-carboxylic acid, 5-broMo-3-iodo-, 1,1-diMethylethyl ester;5-Bromo-3-iodo-1H-indole, N-BOC protected 98%;tert-Butyl 5-bromo-3-iodo-1H-indole-1-carboxylate, 5-Bromo-1-(tert-butoxycarbonyl)-3-iodo-1H-indole
  • PSA 31.23000
  • LogP 4.79160

1-Boc-5-bromo-3-iodoindole Specification

The 1-Boc-5-bromo-3-iodoindole, with CAS registry number 850349-72-3, belongs to the following product category: Indole. Its systematic name and its IUPAC name are the same, which is tert-butyl 5-bromo-3-iodo-indole-1-carboxylate. And the chemical formula of this chemical is C13H13BrINO2.

Physical properties of 1-Boc-5-bromo-3-iodoindole: (1)ACD/LogP: 6.53; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.525; (4)ACD/LogD (pH 7.4): 6.525; (5)ACD/BCF (pH 5.5): 53567.266; (6)ACD/BCF (pH 7.4): 53567.266; (7)ACD/KOC (pH 5.5): 84436.063; (8)ACD/KOC (pH 7.4): 84436.063; (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: 1.64; (14)Molar Refractivity: 83.741 cm3; (15)Molar Volume: 232.403 cm3; (16)Polarizability: 33.198× 10-24cm3; (17)Surface Tension: 45.7 dyne/cm; (18)Enthalpy of Vaporization: 69.002 kJ/mol; (19)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(c2c1ccc(c2)Br)I
(2)InChI: InChI=1/C13H13BrINO2/c1-13(2,3)18-12(17)16-7-10(15)9-6-8(14)4-5-11(9)16/h4-7H,1-3H3
(3)InChIKey: MCFJOLCLHJYCDS-UHFFFAOYAG
(4)Std. InChI: InChI=1S/C13H13BrINO2/c1-13(2,3)18-12(17)16-7-10(15)9-6-8(14)4-5-11(9)16/h4-7H,1-3H3
(5)Std. InChIKey: MCFJOLCLHJYCDS-UHFFFAOYSA-N

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