Product Name

  • Name

    ethyl 3H-spiro[isobenzofuran-1,4'-piperidine]-1'-carboxylate

  • EINECS
  • CAS No. 42191-83-3
  • Article Data4
  • CAS DataBase
  • Density 1.209 g/cm3
  • Solubility
  • Melting Point
  • Formula C15H19NO3
  • Boiling Point 394.726 °C at 760 mmHg
  • Molecular Weight 261.321
  • Flash Point 192.524 °C
  • Transport Information
  • Appearance
  • Safety
  • Risk Codes
  • Molecular Structure Molecular Structure of 42191-83-3 (ethyl 3H-spiro[isobenzofuran-1,4'-piperidine]-1'-carboxylate)
  • Hazard Symbols
  • Synonyms 1'-Carbethoxyspiro[isobenzofuran-1(3H),4'-piperidine];ethyl 3H-spiro[isobenzofuran-1,4'-piperidine]-1'-carboxylate;ethyl 1'H,3H-spiro[2-benzofuran-1,4'-piperidine]-1'-carboxylate;
  • PSA 38.77000
  • LogP 2.60230

Spiro[isobenzofuran-1(3H),4'-piperidine]-1'-carboxylicacid, ethyl ester Specification

The Spiro[isobenzofuran-1(3H),4'-piperidine]-1'-carboxylicacid, ethyl ester, with the CAS registry number 42191-83-3, is also known as ethyl 3H-spiro[isobenzofuran-1,4'-piperidine]-1'-carboxylate.  This chemical's molecular formula is C15H19NO3 and molecular weight is 261.32. What's more, its systematic name is ethyl 1'H,3H-spiro[2-benzofuran-1,4'-piperidine]-1'-carboxylate.

Physical properties of Spiro[isobenzofuran-1(3H),4'-piperidine]-1'-carboxylicacid, ethyl ester are: (1)ACD/LogP: 2.26; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3; (4)ACD/LogD (pH 7.4): 3; (5)ACD/BCF (pH 5.5): 65; (6)ACD/BCF (pH 7.4): 65; (7)ACD/KOC (pH 5.5): 688; (8)ACD/KOC (pH 7.4): 688; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 38.77 Å2; (13)Index of Refraction: 1.579; (14)Molar Refractivity: 71.824 cm3; (15)Molar Volume: 216.144 cm3; (16)Polarizability: 28.473×10-24 cm3; (17)Surface Tension: 49.026 dyne/cm; (18)Density: 1.209 g/cm3; (19)Flash Point: 192.524 °C; (20)Enthalpy of Vaporization: 64.479 kJ/mol; (21)Boiling Point: 394.726 °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: O=C(OCC)N3CCC2(OCc1c2cccc1)CC3
(2)InChI: InChI=1/C15H19NO3/c1-2-18-14(17)16-9-7-15(8-10-16)13-6-4-3-5-12(13)11-19-15/h3-6H,2,7-11H2,1H3
(3)InChIKey: LIIZLWVDCMQADD-UHFFFAOYAE

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