Structure

2-Methylimidazole

CAS
693-98-1
Catalog Number
ACM693981
Category
Imidazoles
Molecular Weight
82.11
Molecular Formula
C4H6N2

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Specification

Description
DryPowder; OtherSolid
Synonyms
2-Methylglyoxaline
IUPAC Name
2-methyl-1H-imidazole
Canonical SMILES
CC1=NC=CN1
InChI
1S/C4H6N2/c1-4-5-2-3-6-4/h2-3H,1H3,(H,5,6)
InChI Key
LXBGSDVWAMZHDD-UHFFFAOYSA-N
Boiling Point
267.0 °C;267 °C
Melting Point
144 °C
Density
1.062 g/cm³
Solubility
Very soluble in ethanol;In water, 8.09X10+4 mg/L at 25 °C (est)
Appearance
White to Almost white powder to crystal
Application
2-Methylimidazole serves multiple important functions in various fields. It is primarily used as a raw material in the production of nitroimidazole antibiotics, which are effective against anaerobic bacterial and parasitic infections. In the realm of coordination chemistry, it acts as a ligand. The compound also plays a significant role in the industrial sector, serving as a hardener or accelerator for epoxy resins and aiding as an auxiliary agent for textile dyes. Additionally, 2-methylimidazole is employed as a catalyst in the refolding of enhanced colored fluorescent proteins. It provides a foundational building block for the synthesis of biologically active compounds and is utilized as an intermediate in the production of active pharmaceutical ingredients, including metronidazole and dimetridazole.
Storage
Store under inert gas, 2-8℃
Color/Form
Solid
Complexity
44.8
Condition To Avoid
Air Sensitive
Covalently-Bonded Unit Count
1
EC Number
211-765-7
Exact Mass
82.053098g/mol
Formal Charge
0
Hazard Statements
H302 : Harmful if swallowed.H314 : Causes severe skin burns and eye damage.H360 : May damage fertility or the unborn child.H371 : May cause damage to organs.H373 : May cause damage to organs through prolonged or repeated exposure.H341 : Suspected of causing genetic defects.H351 : Suspected of causing cancer.
H-Bond Acceptor
1
H-Bond Donor
1
Heavy Atom Count
6
LogP
0.24 (LogP);log Kow = 0.24
MDL Number
MFCD00005190
Monoisotopic Mass
82.053098g/mol
NSC Number
21394
Other Experimental
Henry's Law constant = 4.14X10-6 atm-cu m/mol at 25 °C (est);Hydroxyl radical reaction rate constant = 9.41X10-11 cu cm/molec-sec at 25 °C (est)
Precautionary Statements
P501 : Dispose of contents/ container to an approved waste disposal plant.P260 : Do not breathe dust/ fume/ gas/ mist/ vapors/ spray.P270 : Do not eat, drink or smoke when using this product.P202 : Do not handle until all safety precautions have been read and understood.P201 : Obtain special instructions before use.P264 : Wash skin thoroughly after handling.P280 : Wear protective gloves/ protective clothing/ eye protection/ face protection.P308 + P313 : IF exposed or concerned: Get medical advice/ attention.P308 + P311 : IF exposed or concerned: Call a POISON CENTER/doctor.P303 + P361 + P353 : IF ON SKIN (or hair): Take off immediately all contaminated clothing. Rinse skin with water/shower.P301 + P330 + P331 : IF SWALLOWED: Rinse mouth. Do NOT induce vomiting.P363 : Wash contaminated clothing before reuse.P301 + P312 + P330 : IF SWALLOWED: Call a POISON CENTER/doctor if you feel unwell. Rinse mouth.P304 + P340 + P310 : IF INHALED: Remove person to fresh air and keep comfortable for breathing. Immediately call a POISON CENTER/doctor.P305 + P351 + P338 + P310 : IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. Immediately call a POISON CENTER/doctor.P405 : Store locked up.
Refractive Index
1.62
Rotatable Bond Count
0
Signal Word
Danger
Specific Gravity
1.16
UNII
T0049Z45LZ
Vapor Pressure
6.9X10-4 mm Hg at 25 °C (est)
XLogP3
0.2

Upstream Synthesis Route 1

  • 930-61-0
  • 67-66-3
  • 5053-43-0
  • 95-58-9
  • 693-98-1
  • 930-62-1

Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1980, p. 1431 - 1435
[2] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1980, p. 1431 - 1435

Upstream Synthesis Route 2

  • 930-61-0
  • 67-66-3
  • 5053-43-0
  • 4994-86-9
  • 693-98-1
  • 930-62-1

Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1980, p. 1431 - 1435

Upstream Synthesis Route 3

  • 930-61-0
  • 67-66-3
  • 4994-86-9
  • 693-98-1
  • 930-62-1
  • 75712-73-1

Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1980, p. 1431 - 1435

Upstream Synthesis Route 4

  • 23012-17-1
  • 693-98-1

Reference: [1]Journal of the Chemical Society,1947,p. 96,100

Upstream Synthesis Route 5

  • 13750-62-4
  • 693-98-1

Reference: [1]Tetrahedron Letters,2015,vol. 56,p. 2688 - 2690
[2]Tetrahedron Letters,2002,vol. 43,p. 399 - 402
[3]Journal of the American Chemical Society,1949,vol. 71,p. 383,384

Upstream Synthesis Route 6

  • 110-85-0
  • 288-32-4
  • 290-37-9
  • 616-47-7
  • 109-08-0
  • 13925-00-3
  • 693-98-1

Reference: [1]Bulletin of the Academy of Sciences of the USSR Division of Chemical Science,1990,vol. 39,p. 1340 - 1345
Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya,1990,p. 1483 - 1488

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