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4-METHYL(1H)INDAZOLE

4-METHYL(1H)INDAZOLE structure

4-METHYL(1H)INDAZOLE 

structure
  • CAS No:

    3176-63-4

  • Formula:

    C8H8N2

  • Chemical Name:

    4-METHYL(1H)INDAZOLE

  • Synonyms:

    4-METHYLINDAZOLE;4-METHYL(1H)INDAZOLE;1H-Indazole,4-methyl-;4-methyl-1H-indazole(SALTDATA:FREE)

4-METHYL(1H)INDAZOLE Basic Attributes

132.16

132.068741

DTXSID30356244

2933990090

Characteristics

28.7

1.9

1.2±0.1 g/cm3

114-116℃

285.1°C at 760 mmHg

133.3±11.7 °C

1.667

Safety Information

Xn

P264, P270, P301+P312, P330, P501

H302

|Warning|H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 3 companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

4-METHYL(1H)INDAZOLE Use and Manufacturing

2-Methyl-4-[1-(4-trifluoromethylphenyl)-1H-indazol-4-ylmelthylsulfanyl]phenoxyacetic; Step A; 4-Methyl-lH-indazole; Add tert-butyl nitrite (30 mL, 248 mmol) to a solution of commercially available 2, 3-dimethylaniline (20 mL, 165 mmol) in chloroform (600 mL) at room temperature under nitrogen, stir the mixture for 15 min and add 18-crown-6 (4.3 g, 16.5 mmol) and potassium acetate (32 g, 333 mmol). Stir the mixture for 45 min and then heat at reflux for 1 h. Add additional tert-butyl nitrite (10 mL, 82 mmol) and heat the mixture at reflux for an additional 1 h. Remove the solids from the cooled mixture and wash with chloroform (3 x 200 mL). Wash the filtrate washed with water (400 mL), dry over MgS04, remove the solvents under reduced pressure and purify the residue by flash column chromatography on silica gel, eluting with hexanes/ethyl acetate (9: 1), to afford 4-methyl-lH-indazole as an off-white solid (5.4 g, 25percent) : lH NMR (CDC13) 8 2.70 (s, 3H), 6.90 (d, 1H), 7.50 (m, 2H), 8.10 (s, 1H).2-Methyl-4-[1-(4-trifluoromethylphenyl)-1H-indazol-4-ylmelthylsulfanyl]phenoxyacetic; Step A; 4-Methyl-lH-indazole; Add tert-butyl nitrite (30 mL, 248 mmol) to a solution of commercially available 2, 3-dimethylaniline (20 mL, 165 mmol) in chloroform (600 mL) at room temperature under nitrogen, stir the mixture for 15 min and add 18-crown-6 (4.3 g, 16.5 mmol) and potassium acetate (32 g, 333 mmol). Stir the mixture for 45 min and then heat at reflux for 1 h. Add additional tert-butyl nitrite (10 mL, 82 mmol) and heat the mixture at reflux for an additional 1 h. Remove the solids from the cooled mixture and wash with chloroform (3 x 200 mL). Wash the filtrate washed with water (400 mL), dry over MgS04, remove the solvents under reduced pressure and purify the residue by flash column chromatography on silica gel, eluting with hexanes/ethyl acetate (9: 1), to afford 4-methyl-lH-indazole as an off-white solid (5.4 g, 25%) : lH NMR (CDC13) 8 2.70 (s, 3H), 6.90 (d, 1H), 7.50 (m, 2H), 8.10 (s, 1H).

Computed Properties

Molecular Weight:132.16
XLogP3:1.9
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:1
Exact Mass:132.068748264
Monoisotopic Mass:132.068748264
Topological Polar Surface Area:28.7
Heavy Atom Count:10
Complexity:124
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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