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| CAS No.: | 2466-76-4 |
|---|---|
| Name: | 1-Acetylimidazole |
| Article Data: | 76 |
| Molecular Structure: | |
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| Formula: | C5H6N2O |
| Molecular Weight: | 110.115 |
| Synonyms: | 1H-Imidazole,1-acetyl- (9CI);Imidazole, 1-acetyl- (6CI,8CI);1-Acetyl-1H-imidazole;Acetylimidazole; |
| EINECS: | 219-577-7 |
| Density: | 1.146 g/cm3 |
| Melting Point: | 99-105 °C(lit.) |
| Boiling Point: | 221.955 °C at 760 mmHg |
| Flash Point: | 88.035 °C |
| Solubility: | Hydrolyzes in water. Solubility in methanol (almost transparency). |
| Appearance: | white to beige or light tan adhering crystals |
| Risk Codes: | 36/37/38 |
| Safety: | 24/25 |
| PSA: | 34.89000 |
| LogP: | 0.54320 |
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- 50288-62-5threo-Phenyl-2-piperidyl acetamide
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- 68439-39-4Poly(oxy-1,2-ethanediyl), alpha-(2-ethylhexyl)-omega-hydroxy-,
- 852475-26-4MC1568
| Conditions | Yield |
|---|---|
| In tetrahydrofuran for 0.5h; Inert atmosphere; | 98% |
| In tetrahydrofuran for 0.5h; Inert atmosphere; | 98% |
| Stage #1: 1H-imidazole; acetic anhydride In ethyl acetate at 20℃; for 9h; Inert atmosphere; Stage #2: With potassium carbonate In ethyl acetate at 20℃; Inert atmosphere; | 94% |
| Conditions | Yield |
|---|---|
| In tetrahydrofuran at 20℃; Inert atmosphere; | 96% |
| Stage #1: 1H-imidazole; acetyl chloride In tetrahydrofuran for 0.5h; Cooling with ice; Inert atmosphere; Stage #2: With triethylamine In tetrahydrofuran at 0℃; for 12h; Inert atmosphere; | 94.5% |
| With triethylamine In tetrahydrofuran at 0℃; for 12h; | 93% |
| Conditions | Yield |
|---|---|
| 96% |
- 96503-18-3
Acetic acid 3-hydroperoxy-2,3-dimethyl-4-oxo-3,4-dihydro-naphthalen-1-yl ester
A
- 2466-76-4
N-Acetylimidazole
B
- 53948-58-6
1a,7a-dimethylnaphtho[2,3-b]oxirene-2,7(1aH,7aH)-dione
| Conditions | Yield |
|---|---|
| With 1,1'-carbonyldiimidazole In chloroform for 2h; Ambient temperature; | A 89% B 95% |
| Conditions | Yield |
|---|---|
| In tetrahydrofuran at 20℃; for 0.333333h; | 80% |
| Conditions | Yield |
|---|---|
| With sulfuric acid |
| Conditions | Yield |
|---|---|
| In chloroform-d1 at 20℃; |
- 288-32-4
1H-imidazole
- 18773-93-8
1-acetyl-1H-benzotriazole
A
- 2466-76-4
N-Acetylimidazole
B
- 95-14-7
1,2,3-Benzotriazole
| Conditions | Yield |
|---|---|
| With imidazolium buffer pH 5.95 In water; water-d2 at 25℃; Rate constant; |
- 288-32-4
1H-imidazole
- 15119-62-7
1-acetylsulfanyl-4-nitro-benzene
A
- 2466-76-4
N-Acetylimidazole
B
- 1849-36-1
para-nitrobenzenethiol
| Conditions | Yield |
|---|---|
| In benzene at 25℃; Kinetics; Mechanism; Rate constant; other solvent; |
- 97730-04-6
tert-butylphenylphosphinic imidazolidosulfuric anhydride
- 75-36-5
acetyl chloride
A
- 2466-76-4
N-Acetylimidazole
B
- 97730-06-8
tert-butylphenylphosphinic chlorosulfonic anhydride
| Conditions | Yield |
|---|---|
| In diethyl ether; dichloromethane for 1h; Ambient temperature; Yield given; |
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Consensus Reports
Specification
The 1-Acetylimidazole, with the CAS registry number 2466-76-4, is also known as 1-Acetylimidazole. It belongs to the product categories of Imidazoles; Acylation (GC Derivatizing Reagents); GC Derivatizing Reagents; Analytical Chemistry; Imidazoles Protein Modification; Reagents for Tyrosine Modification; Building Blocks; Heterocyclic Building Blocks; Specific Amino Acid Modification. Its EINECS registry number is 219-577-7. This chemical's molecular formula is C5H6N2O and molecular weight is 110.11. What's more, its IUPAC name is called 1-Imidazol-1-ylethanone. It should be stored in a cool, dry and well-ventilated place.
Physical properties about 1-Acetylimidazole are: (1)ACD/LogP: -0.34; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.35; (4)ACD/LogD (pH 7.4): -0.34; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 15.37; (8)ACD/KOC (pH 7.4): 15.56; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 34.89 Å2; (13)Index of Refraction: 1.552; (14)Molar Refractivity: 30.711 cm3; (15)Molar Volume: 96.06 cm3; (16)Polarizability: 12.175×10-24cm3; (17)Surface Tension: 42.057 dyne/cm; (18)Density: 1.146 g/cm3; (19)Flash Point: 88.035 °C; (20)Enthalpy of Vaporization: 45.841 kJ/mol; (21)Boiling Point: 221.955 °C at 760 mmHg; (22)Vapour Pressure: 0.1040 mmHg at 25 °C.
Preparation of 1-Acetylimidazole: this chemical can be prepared by 1H-imidazole with acetyl chloride. This reaction needs solvent tetrahydrofuran at ambient temperature. The reaction time is 15 hours.
Uses of 1-Acetylimidazole: (1) it is used for biochemical research; (2) it is used to produce other chemicals. For example, it can react with fluorene to get 1-fluoren-2-yl-ethanone. The reaction occurs with reagent trifluoroacetic acid and other condition of heating for 5 hours. The yield is 89 %.
When you are dealing with this chemical, you should be very careful. This chemical is irritating to eyes, respiratory system and skin. Therefore, you should avoid contacting with skin and eyes.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(n1ccnc1)C
(2) InChI: InChI=1S/C5H6N2O/c1-5(8)7-3-2-6-4-7/h2-4H,1H3
(3) InChIKey: VIHYIVKEECZGOU-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LDLo | intraperitoneal | 250mg/kg (250mg/kg) | IMMUNOLOGICAL INCLUDING ALLERGIC: DECREASED IMMUNE RESPONSE | Personal Communication from G.D. Stoner, Dept. of Community Medicine, School of Medicine, Univ. of California, La Jolla, CA 92037, May 25, 1975Vol. 27MAY1975, |