3D Mol Similar

1-Methylimidazole

: Iupac Name：1-methylimidazole; CAS No.: 616-47-7; Molecular Weight：82.10384; Modify Date.: 2022-11-29 07:50; Introduction: A metabolite of 1-methyl-2-thioimidazole (methimazole). It inhibits bone resorption. View more+

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1. Names and Identifiers

: 1.1 Name; 1-Methylimidazole; 1.2 Synonyms; 1,2-METHYLIMIDAZOLE 1H-Imidazole, 1-methyl- 1H-Imidazole-4-ethanamine,1-methyl 1-Methyl-1H-imidazole 1-Methyl-1H-imidazole-4-ethanamine 1-Methyl-4-histamine 1-methylhistamine 1-methyl-imidazole EINECS 210-484-7 imidazole cis amide methylimidazole MFCD00005292 N,N-diisiproptltetrazolide N1-Methylhistamine N-methyl glyoxaline N-methyl midazole N-methyl-1H-imidazole N-Methylhistamine N-methylimidazole N-methylimidazole (1-methylimidazole) Ntau-Methylhistamine N-Telle-methylhistamine tele-methylhistamine; View all

1.3 CAS No.: 616-47-7

1.4 CID: 1390

1.5 EINECS(EC#): 210-484-7

1.6 Molecular Formula: C4H6N2 (isomer)

1.7 Inchi: InChI=1S/C4H6N2/c1-6-3-2-5-4-6/h2-4H,1H3

1.8 InChIkey: MCTWTZJPVLRJOU-UHFFFAOYSA-N

1.9 Canonical Smiles: CN1C=CN=C1

1.10 Isomers Smiles: CN1C=CN=C1

2. Properties

2.1 Density: 1.03

2.1 Melting point: -60℃

2.1 Boiling point: 198℃

2.1 Refractive index: 1.4955-1.4975

2.1 Flash Point: 92℃

2.1 Precise Quality: 82.05310

2.1 PSA: 17.82000

2.1 logP: 0.42010

2.1 Appearance: Liquid

2.2 Storage: Hygroscopic. Store under Nitrogen. Ambient temperatures.

2.3 Chemical Properties: Clear colorless to yellow liquid

2.4 Color/Form: Clear colorless to yellow

2.5 PH: 9.5-10.5 (50g/l, H2O, 20℃)

2.6 pKa: 6.95(at 25℃)

2.7 Water Solubility: Miscible with water.

2.8 Stability: Stable, but moisture sensitive. Incompatible with acids, acid anhydrides, strong oxidizing agents, moisture, carbon dioxide, acid chlorides.

2.9 StorageTemp: Store below +30°C.

3. Use and Manufacturing

3.1 Definition: ChEBI: A 1H-imidazole having a methyl substituent at the N-1 position.

3.2 Purification Methods: Dry it with sodium metal and then distil it. Store it at 0o under dry argon. The picrate has m 159.5-160.5o (from H2O). [Beilstein 23 III/IV 568.] 1-Methylimidazole Preparation Products And Raw materials Raw materials

3.3 Usage: A metabolite of 1-methyl-2-thioimidazole (methimazole). It inhibits bone resorption.

4. Safety and Handling

4.1 Symbol: GHS05, GHS06

4.1 Hazard Codes: C

4.1 Signal Word: Danger

4.1 Risk Statements: R21/22;R34

4.1 Safety Statements: S1/2;S26;S36;S45

4.1 Packing Group: III

4.1 Hazard Class: 8

4.1 Hazard Declaration: H302-H311-H314

4.1 RIDADR: UN 3267 8/PG 2

4.1 Caution Statement: P280-P301 + P312 + P330-P303 + P361 + P353-P304 + P340 + P310-P305 + P351 + P338

4.1 WGK Germany: 1

4.1 RTECS: NI7000000

4.1 Safety: Hazard Codes:C,Xn,F
Risk Statements:21/22-34-19-11-20/21/22
21/22:Harmful by inhalation, in contact with skin and if swallowed
34:Causes burns
19:May form explosive peroxides
11:Highly Flammable
20/21/22:Harmful by inhalation, in contact with skin and if swallowed
Safety Statements:26-36-45-1/2-36/37/39-16-33-29
26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
36:Wear suitable protective clothing
45:In case of accident or if you feel unwell, seek medical advice immediately (show label where possible)
1/2:Keep locked up and out of the reach of children
36/37/39:Wear suitable protective clothing, gloves and eye/face protection
16:Keep away from sources of ignition - No smoking
33:Take precautionary measures against static discharges
29:Do not empty into drains
RIDADR:UN 3267 8/PG 2
WGK Germany:1
HazardClass:8
PackingGroup:III
HS Code:29332990; View all

4.2 Sensitive: Hygroscopic

4.3 Specification: Clear colorless to yellow liquid
usageEng:A metabolite of 1-methyl-2-thioimidazole (methimazole). It inhibits bone resorption.
Safety Statements:26-36-45-1/2-36/37/39-16-33-29
26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
36:Wear suitable protective clothing
45:In case of accident or if you feel unwell, seek medical advice immediately (show label where possible)
1/2:Keep locked up and out of the reach of children
36/37/39:Wear suitable protective clothing, gloves and eye/face protection
16:Keep away from sources of ignition - No smoking
33:Take precautionary measures against static discharges
29:Do not empty into drains

4.4 Toxicity: LD50 orally in Rabbit: 1144 mg/kg LD50 dermal Rabbit > 400 - < 640 mg/kg

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Acute toxicity - Dermal, Category 4

Skin corrosion, Category 1B

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Danger
Hazard statement(s)	H302 Harmful if swallowed H312 Harmful in contact with skin H314 Causes severe skin burns and eye damage
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P270 Do not eat, drink or smoke when using this product. P280 Wear protective gloves/protective clothing/eye protection/face protection. P260 Do not breathe dust/fume/gas/mist/vapours/spray.
Response	P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell. P330 Rinse mouth. P302+P352 IF ON SKIN: Wash with plenty of water/... P312 Call a POISON CENTER/doctor/\u2026if you feel unwell. P321 Specific treatment (see ... on this label). P362+P364 Take off contaminated clothing and wash it before reuse. P301+P330+P331 IF SWALLOWED: Rinse mouth. Do NOT induce vomiting. P303+P361+P353 IF ON SKIN (or hair): Take off immediately all contaminated clothing. Rinse skin with water [or shower]. P363 Wash contaminated clothing before reuse. P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing. P310 Immediately call a POISON CENTER/doctor/\u2026 P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
Storage	P405 Store locked up.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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6. NMR Spectrum

13C NMR : in CDCl3

1H NMR : 400 MHz in CDCl3

IR : liquid film

Mass

Mass spectrum (electron ionization)

7. Synthesis Route

616-47-7Total: 74 Synthesis Route

60-56-0 195 Suppliers

616-47-7 319 Suppliers

Literatures:
Grivas; Ronne Acta chemica Scandinavica (Copenhagen, Denmark : 1989), 1995 , vol. 49, # 3 p. 225 - 229
Yield: ~84%

288-32-4 571 Suppliers

616-47-7 319 Suppliers

Literatures:
Yang, Mei; Mallick, Bert; Mudring, Anja-Verena Crystal Growth and Design, 2013 , vol. 13, # 7 p. 3068 - 3077
Yield: ~77%

872-49-1 70 Suppliers

616-47-7 319 Suppliers

Literatures:
Chemische Berichte, , vol. 14, p. 422 Justus Liebigs Annalen der Chemie, , vol. 214, p. 297
Yield: ~%

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8. Precursor and Product

precursor:

65039-11-4

4333-62-4

531-35-1

79917-90-1

37067-95-1

1003-91-4

35342-89-3

65039-09-0

89165-28-6

41845-95-8

30148-17-5

93342-80-4

61166-15-2

93342-78-0

288-32-4

110-85-0

35487-17-3

86108-56-7

60-56-0

930-36-9

93342-79-1

872-49-1

65039-08-9

View all

product :

174501-65-6

174501-64-5

244193-52-0

244193-50-8

681281-87-8

37067-95-1

1003-91-4

678996-64-0

45515-45-5

1003-50-5

13750-81-7

16681-59-7

35487-17-3

51081-36-8

143314-16-3

151200-14-5

253453-91-7

37570-94-8

21108-82-7

86026-81-5

71759-88-1

284049-75-8

66787-69-7

693-98-1

4166-68-1

View all

9. Other Information

9.0 Usage: 1-Methylimidazole is used as a precursor for the synthesis of pyrrole-imidazole polyamides, ionic liquids such as 1-butyl-3-methylimidazolium hexafluorophosphate. It is actively involved in removing acid during the production of diethoxyphenylphosphine. It is used as an intermediate in organic synthesis.

9.1 BRN: 105197

9.2 Chemical Properties: Clear colorless to yellow liquid

9.3 Uses: A metabolite of 1-methyl-2-thioimidazole (methimazole). It inhibits bone resorption.

9.4 Definition: ChEBI: A 1H-imidazole having a methyl substituent at the N-1 position.

9.5 General Description: We are committed to bringing you Greener Alternative Products, which adhere to one or more of The 12 Principles of Greener Chemistry. This product has been enhanced for catalysis. Find details here.

9.6 Mesh Entry Terms: 1-methylimidazole

9.7 Production: 100,000 - 500,000 lb

9.8 Manufacturing Info: Petroleum lubricating oil and grease manufacturing|1H-Imidazole, 1-methyl-: ACTIVE

10. Computational chemical data

Molecular Weight: 82.10384g/mol
Molecular Formula: C₄H₆N₂
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 82.053098200
Monoisotopic Mass: 82.053098200
Complexity: 44.8
Rotatable Bond Count: 0
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 1
Topological Polar Surface Area: 17.8
Heavy Atom Count: 6
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADcYBjAAAAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAHAAAAAAAAADBAgQvkBcMEACgABAnZAAAgC0REqAJQAAYMACASAAACAAQAAAIAAIAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

11. Question & Answer

What Makes 1-Methylimidazole a Versatile Compound in Chemistry? Jul 10 2024
Introduction 1-Methylimidazole, also known as N-methylimidazole, is a heterocyclic organic compound with the molecular formula C4H6N2. It is an important derivative of imidazole, characterized by the ..
What is 1-Methylimidazole and its Applications? Dec 07 2022
1-Methylimidazole, also known as 1-Methylimidazole, is a heterocyclic organic compound. The hydrogen atom on the imidazole ring is replaced by a methyl group, preventing interconversion isomers. It is..
What is the importance of 1-Methylimidazole and how can its content be detected in aqueous systems? Dec 09 2020
1-Methylimidazole is a highly important fine chemical raw material and intermediate with a wide range of applications. It is primarily used as an organic synthesis intermediate, such as in ionic liqui..
What are the applications and preparation methods of 1-Methylimidazole? May 31 2020
Background and Overview[1] 1-Methylimidazole is an important raw material for the synthesis of pharmaceutical intermediates, used in the preparation of losartan, nitroimidazole, 1-methylimidazole-5-fo..

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