Product Name

  • Name

    1-(1-BENZYL-5-METHYL-1H-1,2,3-TRIAZOL-4-YL)-1-ETHANONE

  • EINECS
  • CAS No. 133992-60-6
  • Article Data10
  • CAS DataBase
  • Density 1.16 g/cm3
  • Solubility
  • Melting Point 91-92 °C
  • Formula C12H13N3O
  • Boiling Point 394.7 °C at 760 mmHg
  • Molecular Weight 215.255
  • Flash Point 192.5 °C
  • Transport Information
  • Appearance
  • Safety 45
  • Risk Codes 25
  • Molecular Structure Molecular Structure of 133992-60-6 (1-(1-BENZYL-5-METHYL-1H-1,2,3-TRIAZOL-4-YL)-1-ETHANONE)
  • Hazard Symbols T
  • Synonyms 1-(1-BENZYL-5-METHYL-1H-1,2,3-TRIAZOL-4-YL)-1-ETHANONE;1-(1-BENZYL-5-METHYL-1H-[1,2,3]-TRIAZOLE-4-YL)-ETHANONE;1-(1-benzyl-5-methyl-1H-1,2,3-triazol-4-yl)-1-ethanone 95%;1-(1-Benzyl-5-Methyl-1H-1,2,3-triazol-4-yl)ethanone
  • PSA 47.78000
  • LogP 1.83740

Ethanone,1-[5-methyl-1-(phenylmethyl)-1H-1,2,3-triazol-4-yl]- Specification

The Ethanone,1-[5-methyl-1-(phenylmethyl)-1H-1,2,3-triazol-4-yl]- is an organic compound with the formula C12H13N3O. The IUPAC name of this chemical is 1-(1-benzyl-5-methyltriazol-4-yl)ethanone. With the CAS registry number 133992-60-6, it is also named as 1-(1-benzyl-5-methyl-1H-1,2,3-triazol-4-yl)-1-ethanone.

Physical properties about Ethanone,1-[5-methyl-1-(phenylmethyl)-1H-1,2,3-triazol-4-yl]- are: (1)ACD/LogP: 1.30; (2)ACD/LogD (pH 5.5): 1.3; (3)ACD/LogD (pH 7.4): 1.3; (4)ACD/BCF (pH 5.5): 5.69; (5)ACD/BCF (pH 7.4): 5.69; (6)ACD/KOC (pH 5.5): 120.76; (7)ACD/KOC (pH 7.4): 120.76; (8)#H bond acceptors: 4; (9)#Freely Rotating Bonds: 3; (10)Polar Surface Area: 47.78 Å2; (11)Index of Refraction: 1.601; (12)Molar Refractivity: 63.29 cm3; (13)Molar Volume: 184.5 cm3; (14)Polarizability: 25.09×10-24cm3; (15)Surface Tension: 42.9 dyne/cm; (16)Density: 1.16 g/cm3; (17)Flash Point: 192.5 °C; (18)Enthalpy of Vaporization: 64.48 kJ/mol; (19)Boiling Point: 394.7 °C at 760 mmHg; (20)Vapour Pressure: 1.94E-06 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(c1nnn(c1C)Cc2ccccc2)C
(2)InChI: InChI=1/C12H13N3O/c1-9-12(10(2)16)13-14-15(9)8-11-6-4-3-5-7-11/h3-7H,8H2,1-2H3
(3)InChIKey: CSYWJMQGCVHNCY-UHFFFAOYAP
(4)Std. InChI: InChI=1S/C12H13N3O/c1-9-12(10(2)16)13-14-15(9)8-11-6-4-3-5-7-11/h3-7H,8H2,1-2H3
(5)Std. InChIKey: CSYWJMQGCVHNCY-UHFFFAOYSA-N

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