Product Name

  • Name

    N-T-BOC-PYRROLE

  • EINECS
  • CAS No. 5176-27-2
  • Article Data4
  • CAS DataBase
  • Density 1 g/cm3
  • Solubility
  • Melting Point
  • Formula C9H13NO2
  • Boiling Point 223.2 °C at 760 mmHg
  • Molecular Weight 167.208
  • Flash Point 88.8 °C
  • Transport Information
  • Appearance
  • Safety 26
  • Risk Codes 36/37/38
  • Molecular Structure Molecular Structure of 5176-27-2 (N-T-BOC-PYRROLE)
  • Hazard Symbols IrritantXi
  • Synonyms Pyrrole-1-carboxylicacid, tert-butyl ester (7CI,8CI);1-(tert-Butoxycarbonyl)-1H-pyrrole;1-(tert-Butoxycarbonyl)pyrrole;1-Pyrrolecarboxylic acid tert-butyl ester;N-(tert-Butyloxycarbonyl)-1H-pyrrole;N-(tert-Butyloxycarbonyl)pyrrole;N-BOC-pyrrole;N-tert-Butoxycarbonyl-1H-pyrrole;N-tert-Butoxycarbonylpyrrole;tert-Butyl pyrrole-1-carboxylate;
  • PSA 31.23000
  • LogP 2.27130

N-Boc-pyrrole Specification

The N-Boc-pyrrole with its cas register number is 5176-27-2. It also can be called as tert-Butyl 1-pyrrolecarboxylate and the IUPAC Name about this chemical is tert-butyl pyrrole-1-carboxylate.

Physical properties about N-Boc-pyrrole are: (1)ACD/LogP: 2.42; (2)ACD/LogD (pH 5.5): 2.42; (3)ACD/LogD (pH 7.4): 2.42; (4)ACD/BCF (pH 5.5): 40.75; (5)ACD/BCF (pH 7.4): 40.75; (6)ACD/KOC (pH 5.5): 494.47; (7)ACD/KOC (pH 7.4): 494.47; (8)#H bond acceptors: 3; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 31.23Å2; (11)Index of Refraction: 1.485; (12)Molar Refractivity: 47.64 cm3; (13)Molar Volume: 166.1 cm3; (14)Polarizability: 18.88x10-24cm3; (15)Surface Tension: 33 dyne/cm; (16)Enthalpy of Vaporization: 45.96 kJ/mol; (17)Vapour Pressure: 0.0977 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(C)(C)OC(=O)N1C=CC=C1
(2)InChI: InChI=1S/C9H13NO2/c1-9(2,3)12-8(11)10-6-4-5-7-10/h4-7H,1-3H3
(3)InChIKey: IZPYBIJFRFWRPR-UHFFFAOYSA-N 

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