Home > Compound List > Compound details
616-47-7 molecular structure
click picture or here to close

1-methyl-1H-imidazole

ChemBase ID: 2397
Molecular Formular: C4H6N2
Molecular Mass: 82.10384
Monoisotopic Mass: 82.0530982
SMILES and InChIs

SMILES:
Cn1ccnc1
Canonical SMILES:
Cn1cncc1
InChI:
InChI=1S/C4H6N2/c1-6-3-2-5-4-6/h2-4H,1H3
InChIKey:
MCTWTZJPVLRJOU-UHFFFAOYSA-N

Cite this record

CBID:2397 http://www.chembase.cn/molecule-2397.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-methyl-1H-imidazole
IUPAC Traditional name
1-methylimidazole
Synonyms
1-methyl-1H-imidazole
N-Methylimidazole
Cap B (1-methylimidazole 12% in acetonitrile/pyridine 78 : 10)
1-Methylimidazole solution
Cap B (1-methylimidazole 10% in THF)
Cap B (1-methylimidazole 10% in THF/pyridine 8 : 1)
Cap B (1-methylimidazole 16% in THF)
1-Methylimidazole
1-Methylimidazole
1-Methyl-1H-imidazole 99%
N-METHYLIMIDAZOLE
1-Methyl-1H-imidazole
Araldite DY 070
DY 070
N1-Methylimidazole
NSC 88064
1-甲基咪唑 溶液
Cap B (10% 1-甲基咪唑溶于 THF)
1-甲基咪唑 溶液
1-甲基咪唑
CAS Number
616-47-7
EC Number
210-484-7
MDL Number
MFCD00005292
Beilstein Number
105197
PubChem SID
160965848
24845976
46506280
24896975
24885291
24860081
PubChem CID
444235
1390
CHEBI ID
113454
CHEMBL
543
Chemspider ID
1348
Wikipedia Title
1-Methylimidazole

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
H Acceptors H Donor
LogD (pH = 5.5) -0.4576601  LogD (pH = 7.4) 0.0057640853 
Log P 0.07845186  Molar Refractivity 23.9095 cm3
Polarizability 8.900744 Å3 Polar Surface Area 17.82 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Log P -1.47  LOG S -1.72 
Solubility (Water) 2.26e+00 g/l 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
1000 mg/mL at 20 oC [YALKOWSKY,SH & DANNENFELSER,RM (1992)] expand Show data source
Chloroform expand Show data source
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
Pale Yellow Oil expand Show data source
Melting Point
-6 °C expand Show data source
-6 °C(lit.) expand Show data source
-6°C expand Show data source
-6°C expand Show data source
-60°C expand Show data source
Boiling Point
195-197°C expand Show data source
198 °C expand Show data source
198 °C(lit.) expand Show data source
198°C expand Show data source
Flash Point
1.4 °F expand Show data source
-14 °C expand Show data source
-17 °C expand Show data source
197.6 °F expand Show data source
6.8 °F expand Show data source
92 °C expand Show data source
92°C expand Show data source
92°C(197°F) expand Show data source
Auto Ignition Point
977 °F expand Show data source
Density
1.03 expand Show data source
1.03 g/cm3 expand Show data source
1.03 g/ml expand Show data source
1.03 g/mL at 25 °C(lit.) expand Show data source
1.031 expand Show data source
Refractive Index
1.4970 expand Show data source
n20/D 1.379 expand Show data source
n20/D 1.418 expand Show data source
n20/D 1.429 expand Show data source
n20/D 1.495(lit.) expand Show data source
n20/D 1.497 expand Show data source
Vapor Pressure
0.4 mmHg ( 20 °C) expand Show data source
Hydrophobicity(logP)
-0.06 [HANSCH,C ET AL. (1995)] expand Show data source
Storage Condition
2-8°C, Desiccate, Store Under Nitrogen, Protect from light, AND WATER expand Show data source
Refrigerator expand Show data source
Storage Warning
Corrosive/Harmful/Hygroscopic/Store under Argon expand Show data source
Hygroscopic expand Show data source
RTECS
NI7000000 expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
Flammable Flammable (F) expand Show data source
X expand Show data source
UN Number
2735 expand Show data source
2924 expand Show data source
3267 expand Show data source
UN2922 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
1 expand Show data source
2 expand Show data source
3 expand Show data source
Hazard Class
3 expand Show data source
8 expand Show data source
Packing Group
2 expand Show data source
II expand Show data source
III expand Show data source
Australian Hazchem
3X expand Show data source
Risk Statements
11-19-20/21/22-34-37 expand Show data source
11-19-34-37 expand Show data source
11-20/21/22-34 expand Show data source
21/22-34 expand Show data source
R:21/22-34 expand Show data source
Safety Statements
1/2-26-36-45 expand Show data source
16-26-36/37/39-45 expand Show data source
26-36-45 expand Show data source
S:26-36-45 expand Show data source
EU Classification
C7 expand Show data source
EU Hazard Identification Number
8B expand Show data source
Emergency Response Guidebook(ERG) Number
153 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
Explode Limits
15.7 % expand Show data source
GHS Hazard statements
H225-H314-H335 expand Show data source
H302-H312-H314 expand Show data source
H314-H302-H312-H227 expand Show data source
GHS Precautionary statements
P210-P260-P303+P361+P353-P305+P351+P338-P405-P501A expand Show data source
P210-P261-P280-P305 + P351 + P338-P310 expand Show data source
P280-P305 + P351 + P338-P310 expand Show data source
Personal Protective Equipment
Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US) expand Show data source
Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 2924 3/PG 2 expand Show data source
UN 3267 8/PG 2 expand Show data source
Supplemental Hazard Statements
May form explosive peroxides. expand Show data source
Purity
≥99% expand Show data source
≥99.0% (GC) expand Show data source
95+% expand Show data source
97% expand Show data source
99% expand Show data source
Grade
for oligonucleotide synthesis expand Show data source
puriss. expand Show data source
ReagentPlus® expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Download expand Show data source
Impurities
<0.005% water expand Show data source
<0.01% water expand Show data source
≤0.01% water expand Show data source
Purified By
redistillation expand Show data source
Quality Level
PREMIUM expand Show data source
Quality
filtered through a 1μm filter expand Show data source
Empirical Formula (Hill Notation)
C4H6N2 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals DrugBank DrugBank Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich TRC TRC
MP Biomedicals - 02151655 external link
Purity: 99% 1 ml = approx. 1.03 g A catalyst for mild acetylation of hydroxy compounds.
DrugBank - DB02671 external link
Drug information: experimental
Sigma Aldrich - M50834 external link
Packaging
100, 500 g in glass bottle
3 kg in glass bottle
Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC
Sigma Aldrich - 336092 external link
Packaging
1, 2 L in Sure/Seal™
View returnable container options.
100 mL in Sure/Seal™
200 L in Pure-Pac™ 1
Sigma Aldrich - 73267 external link
Application
Reagent used in the phosphite triester method of oligonucleotide synthesis for the capping of the remaining free 5′-hydroxylgroups by acetylation. Reagent is suitable for use on ABI, Beckmann synthesizers.
Sigma Aldrich - 15628 external link
Application
Reagent used in the phosphite triester method of oligonucleotide synthesis for the capping of the remaining free 5’-hydroxyl groups by acetylation. Reagent is suitable for use on Biosearch 8000, Expedite, Cyclone synthesizers.
Sigma Aldrich - 06849 external link
Application
1-Methylimidazole has been used in a study to elaborate on the use of differential scanning calorimetry as a new indirect method for determination of vaporization enthalpies. 1-Methylimidazole has also been used in a study that analyzed the base content in in-service oils by Fourier Transform Infrared Spectroscopy.
Sigma Aldrich - 67560 external link
Other Notes
Catalyst for the mild analytical acetylation of hydroxy compounds1,2
Sigma Aldrich - 28881 external link
Application
Reagent used in the phosphite triester method of oligonucleotide synthesis for the capping of the remaining free 5’-hydroxyl groups by acetylation. Reagent is suitable for use on Milligen 7500 synthesizers.
Toronto Research Chemicals - M312980 external link
A metabolite of 1-methyl-2-thioimidazole (methimazole). It inhibits bone resorption.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Dee, L.A., et al., Anal. Chem., 52: 572 (1980).
  • • Paterson, J.R., et al.: Biochem. Biophys. Res. Comm., 116, 449 (1983)
  • • Taurog, A., et al.: Endocrinology, 124, 30 (1989).
  • • Useful base for peptide coupling, etc. See, e.g.: J. Chem. Soc., Chem. Commun., 2223 (1995). For peptide reagents, see Appendix 6.
  • • Undergoes lithiation at the 2-position. Reaction of the Li derivative with ketones followed by dehydration with acetic anhydride is a good route to 2-alkylideneimidazoles: Synthesis, 78 (1990). Likewise, reaction with benzonitrile gives the 2-benzoyl derivative, the carbonyl group of which undergoes Wittig methylenation: Synth. Commun., 20, 321 (1990).
  • • Reacts with acid chlorides, including chloroformates, to give N-acylimidazolium salts, which are useful reagents for the acylation of, for example, amino acids: Bull. Soc. Chim. Fr., 1021 (1973).
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle