Product Name

  • Name

    3,4-DIBROMOINDOLE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

  • EINECS
  • CAS No. 219943-38-1
  • Article Data2
  • CAS DataBase
  • Density 1.64g/cm3
  • Solubility
  • Melting Point
  • Formula C13H13Br2NO2
  • Boiling Point 414.518 °C at 760 mmHg
  • Molecular Weight 375.06
  • Flash Point 204.494 °C
  • Transport Information
  • Appearance
  • Safety
  • Risk Codes
  • Molecular Structure Molecular Structure of 219943-38-1 (3,4-DIBROMOINDOLE-1-CARBOXYLIC ACID TERT-BUTYL ESTER)
  • Hazard Symbols IrritantXi
  • Synonyms 3,4-DIBROMOINDOLE-1-CARBOXYLIC ACID TERT-BUTYL ESTER;3,4-DIBROMOINDOLE, N-BOC PROTECTED;3,4-Dibromo-1H-indole, N-BOC protected;3,4-Dibromo-1H-indole-1-carboxylic acid tert-butyl ester;3,4-Dibromo-1H-indole, N-BOC protected 98%;1-Boc-3,4-dibromoindole;Zinc02563790
  • PSA 31.23000
  • LogP 4.94950

1H-Indole-1-carboxylicacid, 3,4-dibromo-, 1,1-dimethylethyl ester Specification

The 1H-Indole-1-carboxylicacid, 3,4-dibromo-, 1,1-dimethylethyl ester, with CAS registry number 219943-38-1, has the systematic name of tert-butyl 3,4-dibromo-1H-indole-1-carboxylate. Besides this, it is also called 3,4-Dibromoindole-1-carboxylic acid tert-butyl ester. And the chemical formula of this chemical is C13H13Br2NO2.

Physical properties of 1H-Indole-1-carboxylicacid, 3,4-dibromo-, 1,1-dimethylethyl ester: (1)ACD/LogP: 6.14; (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): 7556; (6)ACD/BCF (pH 7.4): 7556; (7)ACD/KOC (pH 5.5): 20781; (8)ACD/KOC (pH 7.4): 20781; (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: 1.608; (14)Molar Refractivity: 78.645 cm3; (15)Molar Volume: 227.351 cm3; (16)Polarizability: 31.177×10-24cm3; (17)Surface Tension: 43.855 dyne/cm; (18)Density: 1.65 g/cm3; (19)Flash Point: 204.494 °C; (20)Enthalpy of Vaporization: 66.746 kJ/mol; (21)Boiling Point: 414.518 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC(C)(C)C)n2c1cccc(Br)c1c(Br)c2
(2)InChI: InChI=1/C13H13Br2NO2/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: WOKVBYGNVGDARB-UHFFFAOYAS
(4)Std. InChI: InChI=1S/C13H13Br2NO2/c1-13(2,3)18-12(17)16-7-9(15)11-8(14)5-4-6-10(11)16/h4-7H,1-3H3
(5)Std. InChIKey: WOKVBYGNVGDARB-UHFFFAOYSA-N

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