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| CAS No.: | 5538-51-2 |
|---|---|
| Name: | O-ACETYLSALICYLOYL CHLORIDE |
| Article Data: | 22 |
| Molecular Structure: | |
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|
|
| Formula: | C9H7ClO3 |
| Molecular Weight: | 198.606 |
| Synonyms: | Salicyloylchloride, acetate (6CI,7CI,8CI);2-(Acetyloxy)benzoyl chloride;2-(Chlorocarbonyl)phenyl acetate;2-Acetoxybenzoyl chloride;2-Acetylsalicyloylchloride;Acetic acid 2-chlorocarbonylphenyl ester;Acetylsalicyl chloride;Acetylsalicylic acid chloride;Acetylsalicyloyl chloride;Aspiryl chloride;NSC97216;O-Acetylsalicylic acid chloride;O-Acetylsalicyloyl chloride;o-(Acetyloxy)benzoylchloride;o-Acetoxybenzoyl chloride; |
| EINECS: | 226-899-1 |
| Density: | 1.294 g/cm3 |
| Melting Point: | 45-49 °C(lit.) |
| Boiling Point: | 345.8 °C at 760 mmHg |
| Flash Point: | 126.6 °C |
| Solubility: | Soluble in toluene. Reacts with water. |
| Appearance: | yellow to light orange chunks |
| Hazard Symbols: |
 C
|
| Risk Codes: | 22-34-37-29 |
| Safety: | 26-36/37/39-45 |
| Transport Information: | UN 3261 |
| PSA: | 43.37000 |
| LogP: | 1.99090 |
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| Conditions | Yield |
|---|---|
| Stage #1: aspirin With oxalyl dichloride In dichloromethane at 20℃; for 0.5h; Stage #2: In dichloromethane; N,N-dimethyl-formamide at 20℃; for 6h; | 100% |
| With oxalyl dichloride; N,N-dimethyl-formamide In dichloromethane at 20℃; for 3h; | 98.5% |
| With 2-hydroxypyridin; thionyl chloride In chloroform at 80 - 85℃; | 97% |
| Conditions | Yield |
|---|---|
| With thionyl chloride In benzene for 1h; Heating; |
| Conditions | Yield |
|---|---|
| With thionyl chloride at 0 - 20℃; for 2.33333h; |
| Conditions | Yield |
|---|---|
| With N,N-dimethyl-formamide In dichloromethane at 20℃; for 1h; Inert atmosphere; |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: pyridine / 0.5 h / 25 °C 2: oxalyl dichloride / dichloromethane / 3 h / 20 °C View Scheme | |
| Multi-step reaction with 2 steps 1: sulfuric acid / 2 h / Reflux 2: bis(trichloromethyl) carbonate / N,N-dimethyl-formamide; Dimethyl ether / 2 h / Reflux View Scheme | |
| Multi-step reaction with 2 steps 1: phosphoric acid 2: pyridine; thionyl chloride / 75 °C / Inert atmosphere View Scheme |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: sodium hydroxide / methanol; water / 2 h / Reflux 2: thionyl chloride / 2 h / Reflux View Scheme |
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O-acetylsalicyloyl chloride
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| Conditions | Yield |
|---|---|
| With pyridine at 0℃; for 0.5h; Acylation; | 100% |
| With pyridine In tetrahydrofuran at 0 - 20℃; for 2.25h; | 99% |
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O-acetylsalicyloyl chloride
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| Conditions | Yield |
|---|---|
| With triethylamine In dichloromethane at 25℃; for 0.333333h; | 100% |
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O-acetylsalicyloyl chloride
| Conditions | Yield |
|---|---|
| With triethylamine In dichloromethane at 20℃; Inert atmosphere; | 100% |
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Specification
The Benzoyl chloride,2-(acetyloxy)- with the CAS number 5538-51-2 is also called Acetic acid 2-chlorocarbonylphenyl ester. The IUPAC name are (2-carbonochloridoylphenyl) acetate. Its molecular formula is C9H7ClO3. The EINECS registry number is 226-899-1. This chemical belongs to the following product categories: (1)Acid Halides; (2)Carbonyl Compounds; (3)Organic Building Blocks.
The properties of the Benzoyl chloride,2-(acetyloxy)- are: (1)ACD/LogP: 1.36; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.36; (4)ACD/LogD (pH 7.4): 1.36; (5)ACD/BCF (pH 5.5): 6.38; (6)ACD/BCF (pH 7.4): 6.38; (7)ACD/KOC (pH 5.5): 131.11; (8)ACD/KOC (pH 7.4): 131.11; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 43.37 Å2; (13)Index of Refraction: 1.535; (14)Molar Refractivity: 47.83 cm3; (15)Molar Volume: 153.4 cm3; (16)Polarizability: 18.96×10-24cm3; (17)Surface Tension: 42.8 dyne/cm; (18)Enthalpy of Vaporization: 58.99 kJ/mol; (19)Vapour Pressure: 6.01×10-5 mmHg at 25°C.
Preparation: This chemical can be prepared by 2-acetoxy-benzoic acid. This reaction needs reagent (COCl)2 at temperature of 40 °C. The reaction time is 1.0 hour.
Uses: This chemical can react with 1,2-dimethyl-1H-imidazole to prepare 2-methyl-3-(1-methyl-1H-imidazol-2-yl)-chromen-4-one. This reaction needs reagent Triethylamine and solvent acetonitrile at ambient temperature. The reaction time is 3.0 hours. The yield is 58%.
While using this chemical, you should be very cautious. This chemical can cause burns. It is irritating to respiratory system and harmful if swallowed. What's more, this chemical contact with water liberates toxic gas. Therefore, you should take the following instructions. Firstly, you should wear suitable protective clothing, gloves and eye/face protection. Then, in case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Finally in case of accident or if you feel unwell, you should seek medical advice immediately (show the label whenever possible).
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(Oc1ccccc1C(Cl)=O)C
(2)InChI: InChI=1/C9H7ClO3/c1-6(11)13-8-5-3-2-4-7(8)9(10)12/h2-5H,1H3
(3)InChIKey: DSGKWFGEUBCEIE-UHFFFAOYAG