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| CAS No.: | 40187-51-7 |
|---|---|
| Name: | 5-Acetylsalicylamide |
| Molecular Structure: | |
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|
|
| Formula: | C9H9NO3 |
| Molecular Weight: | 179.175 |
| Synonyms: | 5-Acetyl-2-hydroxy-benzamide;Benzamide, 5-acetyl-2-hydroxy-; |
| EINECS: | 254-830-5 |
| Density: | 1.297 g/cm3 |
| Melting Point: | 220-222 °C(lit.) |
| Boiling Point: | 376.3 °C at 760 mmHg |
| Flash Point: | 181.4 °C |
| Appearance: | cream to beige powder |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 20/21/22-36/37/38 |
| Safety: | 26-36-37/39 |
| PSA: | 80.39000 |
| LogP: | 1.39400 |
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| Conditions | Yield |
|---|---|
| With aluminum (III) chloride In nitromethane; dichloromethane at 0 - 20℃; Friedel-Crafts Acylation; | 95% |
| With aluminum (III) chloride; sodium chloride at 140℃; for 0.666667h; Temperature; Reagent/catalyst; | 92.2% |
| Stage #1: salicylamide With aluminum (III) chloride; sodium chloride In water at 180℃; for 3h; Stage #2: acetyl chloride In water at 180℃; for 4h; | 88.5% |
| With aluminium trichloride |
- 5663-71-8
O-acetylsalicylamide
- 40187-51-7
5-acetylsalicylamide
| Conditions | Yield |
|---|---|
| With aluminium trichloride |
- 40187-51-7
5-acetylsalicylamide
- 40187-51-7
5-acetylsalicylamide
- 2550-36-9
(bromomethylcyclohexane)
- 189393-76-8
5-acetyl-2-(cyclohexylmethoxy)benzamide
| Conditions | Yield |
|---|---|
| Stage #1: 5-acetylsalicylamide With caesium carbonate In methanol; water for 0.5h; Metallation; Stage #2: Cyclohexylmethyl bromide In N,N-dimethyl-formamide at 90℃; for 42h; Alkylation; | 98% |
| Conditions | Yield |
|---|---|
| With potassium carbonate In acetonitrile Reflux; | 98% |
| With potassium carbonate In acetonitrile Reflux; | 98% |
| With sodium methylate In methanol | 80% |
- 40187-51-7
5-acetylsalicylamide
- 54209-84-6
5-acetylbenzo[d]oxazol-2(3H)-one
| Conditions | Yield |
|---|---|
| With [bis(acetoxy)iodo]benzene; potassium hydroxide In methanol at 0℃; for 1.08333h; Hofmann Rearrangement; | 89% |
- 40187-51-7
5-acetylsalicylamide
- 459-57-4
4-fluorobenzaldehyde
| Conditions | Yield |
|---|---|
| With thionyl chloride In ethanol at 25℃; for 14h; | 83% |
| With thionyl chloride In ethanol at 25℃; for 24h; Claisen-Schmidt Condensation; |
- 40187-51-7
5-acetylsalicylamide
- 73866-23-6
5-(2-bromoacetyl)-2-hydroxybenzamide
| Conditions | Yield |
|---|---|
| With hydrogen bromide; bromine In ethyl acetate at 5 - 10℃; for 18h; | 69.4% |
| With phenyltrimethylammonium tribromide In methanol; dichloromethane at 20℃; | 29% |
| Stage #1: 5-acetylsalicylamide With copper(I) bromide In ethyl acetate under 760.014 Torr; Inert atmosphere; Stage #2: under 760.014 Torr; |
- 40187-51-7
5-acetylsalicylamide
- 77-76-9
2,2-dimethoxy-propane
- 142167-24-6
6-Acetyl-2,2-dimethyl-2,3-dihydro-benzo[e][1,3]oxazin-4-one
| Conditions | Yield |
|---|---|
| With toluene-4-sulfonic acid In acetone Heating; | 36% |
| Conditions | Yield |
|---|---|
| With N-benzyl-N,N,N-triethylammonium chloride; potassium carbonate In ethyl acetate Reflux; | 35% |
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Specification
The CAS register number of 5-Acetylsalicylamide is 40187-51-7. The IUPAC name is 5-acetyl-2-hydroxybenzamide. In addition, the molecular formula is C9H9NO3 and the molecular weight is 179.17. It also can be called as benzamide, 5-acetyl-2-hydroxy-. What's more, it belongs to the classes of Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts. Besides, it should be stored in sealed container, and put them in a cool and dry place.
Physical properties about 5-Acetylsalicylamide are: (1)ACD/LogP: 1.63; (2)ACD/LogD (pH 5.5): 1.58; (3)ACD/LogD (pH 7.4): 0.63; (4)ACD/BCF (pH 5.5): 9.15; (5)ACD/BCF (pH 7.4): 1.01; (6)ACD/KOC (pH 5.5): 164.52; (7)ACD/KOC (pH 7.4): 18.22; (8)#H bond acceptors: 4; (9)#H bond donors: 3; (10)#Freely Rotating Bonds: 3; (11)Polar Surface Area: 46.61Å2; (12)Index of Refraction: 1.597; (13)Molar Refractivity: 47.09 cm3; (14)Molar Volume: 138 cm3; (15)Polarizability: 18.66x10-24cm3; (16)Surface Tension: 58.4 dyne/cm; (18)Density: 1.297 g/cm3; (19)Flash Point: 181.4 °C; (19)Enthalpy of Vaporization: 64.84 kJ/mol; (20)Boiling Point: 376.3 °C at 760 mmHg; (21)Vapour Pressure: 3.38E-06 mmHg at 25°C.
Uses of 5-Acetylsalicylamide: this chemical can be used as pharmaceutical intermediates. In addition, it can be used to produce 6-acetyl-2,2-dimethyl-2,3-dihydro-benzo[e][1,3]oxazin-4-one with 2,2-dimethoxy-propane. This reaction will need reagent p-TsOH*H2O and solvent acetone. The yield is about 36% by heating.
![5-Acetylsalicylamide can be used to produce 6-acetyl-2,2-dimethyl-2,3-dihydro-benzo[e][1,3]oxazin-4-one with 2,2-dimethoxy-propane](/UserFilesUpload/Uses of 5-Acetylsalicylamide.jpg)
When you are using this chemical, please be cautious about it as the following:
This chemical is harmful by inhalation, in contact with skin and if swallowed. It is irritating to eyes, respiratory system and skin. When you are using it, wear suitable protective clothing, gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(c1cc(ccc1O)C(=O)C)N
(2)InChI: InChI=1/C9H9NO3/c1-5(11)6-2-3-8(12)7(4-6)9(10)13/h2-4,12H,1H3,(H2,10,13)
(3)InChIKey: LWAQTCWTCCNHJR-UHFFFAOYAA
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| rat | LD50 | oral | 1700mg/kg (1700mg/kg) | SENSE ORGANS AND SPECIAL SENSES: LACRIMATION: EYE BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: TREMOR | Acute Toxicity Data. Journal of the American College of Toxicology, Part B. Vol. 1, Pg. 39, 1990. |