Product Name

  • Name

    2-Octylbenzimidazole

  • EINECS
  • CAS No. 13060-24-7
  • Article Data9
  • CAS DataBase
  • Density 1.014 g/cm3
  • Solubility
  • Melting Point 144 °C
  • Formula C15H22N2
  • Boiling Point 404.3 °C at 760 mmHg
  • Molecular Weight 230.353
  • Flash Point 197.9 °C
  • Transport Information
  • Appearance
  • Safety
  • Risk Codes
  • Molecular Structure Molecular Structure of 13060-24-7 (2-Octylbenzimidazole)
  • Hazard Symbols
  • Synonyms Benzimidazole,2-octyl- (6CI,7CI,8CI);2-Octyl-1H-benzimidazole;2-Octylbenzimidazole;
  • PSA 28.68000
  • LogP 4.46590

Synthetic route

C15H24N2O

C15H24N2O

2-octyl-1H-benzoimidazole
13060-24-7

2-octyl-1H-benzoimidazole

Conditions
ConditionsYield
With O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate In toluene for 3h; Reflux;90%
nonan-1-al
124-19-6

nonan-1-al

2-amino-1-benzylamine
4403-69-4

2-amino-1-benzylamine

2-octyl-1H-benzoimidazole
13060-24-7

2-octyl-1H-benzoimidazole

Conditions
ConditionsYield
With [bis(acetoxy)iodo]benzene; iodine In dichloromethane at 20℃; for 1h; chemoselective reaction;84%
nonanoic acid
112-05-0

nonanoic acid

1,2-diamino-benzene
95-54-5

1,2-diamino-benzene

2-octyl-1H-benzoimidazole
13060-24-7

2-octyl-1H-benzoimidazole

Conditions
ConditionsYield
Heating;80%
1-nonyne
3452-09-3

1-nonyne

1,2-diamino-benzene
95-54-5

1,2-diamino-benzene

2-octyl-1H-benzoimidazole
13060-24-7

2-octyl-1H-benzoimidazole

Conditions
ConditionsYield
Stage #1: 1-nonyne; 1,2-diamino-benzene With copper(l) iodide; 4-toluenesulfonyl azide; triethylamine In acetonitrile at 20℃; for 6h; Inert atmosphere;
Stage #2: With sulfuric acid In acetonitrile for 4h; Reflux;		74%
nonan-1-al
124-19-6

nonan-1-al

1,2-diamino-benzene
95-54-5

1,2-diamino-benzene

2-octyl-1H-benzoimidazole
13060-24-7

2-octyl-1H-benzoimidazole

Conditions
ConditionsYield
With sodium hydrogensulfite In N,N-dimethyl acetamide at 100℃; for 2h;51.7%

2-Octylbenzimidazole Specification

The 2-Octylbenzimidazole is an organic compound with the formula C15H22N2. The systematic name of this chemical is 2-octyl-1H-benzimidazole. With the CAS registry number 13060-24-7, it is also named as 1H-Benzimidazole, 2-octyl-.

Physical properties about 2-Octylbenzimidazole are: (1)ACD/LogP: 5.29; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 4.23; (4)ACD/LogD (pH 7.4): 5.24; (5)ACD/BCF (pH 5.5): 538.92; (6)ACD/BCF (pH 7.4): 5465.74; (7)ACD/KOC (pH 5.5): 1566.82; (8)ACD/KOC (pH 7.4): 15890.57; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 17.82 Å2; (13)Index of Refraction: 1.565; (14)Molar Refractivity: 73.96 cm3; (15)Molar Volume: 226.9 cm3; (16)Polarizability: 29.32×10-24cm3; (17)Surface Tension: 42.7 dyne/cm; (18)Density: 1.014 g/cm3; (19)Flash Point: 197.9 °C; (20)Enthalpy of Vaporization: 63.01 kJ/mol; (21)Boiling Point: 404.3 °C at 760 mmHg; (22)Vapour Pressure: 2.24E-06 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: n2c1ccccc1nc2CCCCCCCC
(2)InChI: InChI=1/C15H22N2/c1-2-3-4-5-6-7-12-15-16-13-10-8-9-11-14(13)17-15/h8-11H,2-7,12H2,1H3,(H,16,17)
(3)InChIKey: IRMWQHINYNTMNS-UHFFFAOYAR
(4)Std. InChI: InChI=1S/C15H22N2/c1-2-3-4-5-6-7-12-15-16-13-10-8-9-11-14(13)17-15/h8-11H,2-7,12H2,1H3,(H,16,17)
(5)Std. InChIKey: IRMWQHINYNTMNS-UHFFFAOYSA-N

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