Product Name

  • Name

    1-[1-(4-Methoxy-benzyl)-1H-[1,2,3]triazol-4-yl]-ethanone

  • EINECS
  • CAS No. 88860-93-9
  • Article Data2
  • CAS DataBase
  • Density 1.21 g/cm3
  • Solubility
  • Melting Point
  • Formula C12H13N3O2
  • Boiling Point 420.635 °C at 760 mmHg
  • Molecular Weight 217.227
  • Flash Point 208.193 °C
  • Transport Information
  • Appearance
  • Safety
  • Risk Codes
  • Molecular Structure Molecular Structure of 88860-93-9 (1-[1-(4-Methoxy-benzyl)-1H-[1,2,3]triazol-4-yl]-ethanone)
  • Hazard Symbols
  • Synonyms 1-[1-(4-Methoxy-benzyl)-1H-[1,2,3]triazol-4-yl]-ethanone;Ethanone, 1-[1-(4-methoxyphenyl)-1H-1,2,3-triazol-4-yl]-;1-{1-[(4-Methoxyphenyl)Methyl]-1H-1,2,3-triazol-4-yl}ethan-1-one
  • PSA 57.01000
  • LogP 1.53760

1-[1-(4-Methoxy-benzyl)-1H-[1,2,3]triazol-4-yl]-ethanone Specification

The 1-[1-(4-Methoxy-benzyl)-1H-[1,2,3]triazol-4-yl]-ethanone is an organic compound with the formula C12H13N3O2. With the CAS registry number 88860-93-9, the systematic name of this chemical is 1-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]ethanone.

Physical properties about 1-[1-(4-Methoxy-benzyl)-1H-[1,2,3]triazol-4-yl]-ethanone are: (1)ACD/LogP: 1.29; (2)ACD/LogD (pH 5.5): 1.294; (3)ACD/LogD (pH 7.4): 1.294; (4)ACD/BCF (pH 5.5): 5.665; (5)ACD/BCF (pH 7.4): 5.665; (6)ACD/KOC (pH 5.5): 120.431; (7)ACD/KOC (pH 7.4): 120.431; (8)#H bond acceptors: 5; (9)#Freely Rotating Bonds: 4; (10)Polar Surface Area: 57.01 Å2; (11)Index of Refraction: 1.592; (12)Molar Refractivity: 64.684 cm3; (13)Molar Volume: 191.046 cm3; (14)Polarizability: 25.643×10-24cm3; (15)Surface Tension: 43.814 dyne/cm; (16)Density: 1.21 g/cm3; (17)Flash Point: 208.193 °C; (18)Enthalpy of Vaporization: 67.452 kJ/mol; (19)Boiling Point: 420.635 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: CC(=O)c1cn(nn1)Cc2ccc(cc2)OC
(2)InChI: InChI=1/C12H13N3O2/c1-9(16)12-8-15(14-13-12)7-10-3-5-11(17-2)6-4-10/h3-6,8H,7H2,1-2H3
(3)InChIKey: VHXPTFXKTYPGTA-UHFFFAOYAF
(4)Std. InChI: InChI=1S/C12H13N3O2/c1-9(16)12-8-15(14-13-12)7-10-3-5-11(17-2)6-4-10/h3-6,8H,7H2,1-2H3
(5)Std. InChIKey: VHXPTFXKTYPGTA-UHFFFAOYSA-N

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