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| CAS No.: | 100-07-2 |
|---|---|
| Name: | 4-Methoxybenzoyl chloride |
| Article Data: | 263 |
| Molecular Structure: | |
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|
|
| Formula: | C8H7ClO2 |
| Molecular Weight: | 170.595 |
| Synonyms: | p-Anisoylchloride (7CI,8CI);4-Anisoyl chloride;4-Methoxybenzoic acid chloride;4-Methoxyphenylchloroform;Anisoyl chloride;NSC86125;Para-anisoyl chloride;p-Methoxybenzoic acid chloride;p-Methoxybenzoylchloride;4-Methoxybenzoyl chloride; |
| EINECS: | 202-816-4 |
| Density: | 1.26 g/cm3 |
| Melting Point: | 22 °C(lit.) |
| Boiling Point: | 263.2 °C at 760 mmHg |
| Flash Point: | 87.8 °C |
| Solubility: | It reacts in water. |
| Appearance: | colourless liquid |
| Hazard Symbols: |
 C, F
|
| Risk Codes: | 14-34-67-65-63-48/20 |
| Safety: | 26-36/37/39-45-62 |
| Transport Information: | UN 1729 8/PG 2 |
| PSA: | 26.30000 |
| LogP: | 2.07420 |
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| Conditions | Yield |
|---|---|
| With thionyl chloride Reflux; | 100% |
| With oxalyl dichloride; N,N-dimethyl-formamide In dichloromethane at 20℃; for 2h; Reflux; | 100% |
| With oxalyl dichloride; N,N-dimethyl-formamide In dichloromethane at 35℃; for 1h; | 100% |
| Conditions | Yield |
|---|---|
| With iron(III) oxide at 128℃; for 2.3h; Autoclave; | 96.7% |
| Conditions | Yield |
|---|---|
| With bis(tri-t-butylphosphine)palladium(0); benzyltriphenylphosphonium chloride In toluene at 110℃; under 38002.6 Torr; for 24h; Glovebox; Autoclave; Inert atmosphere; | 95% |
- 696-62-8
para-iodoanisole
- 122-04-3
4-nitro-benzoyl chloride
A
- 636-98-6
p-nitrobenzene iodide
B
- 100-07-2
4-methoxy-benzoyl chloride
| Conditions | Yield |
|---|---|
| With (Xantphos)Pd(4-C6H4NO2)(I) In benzene at 90℃; for 20h; Kinetics; Solvent; Reagent/catalyst; Temperature; Sealed tube; Inert atmosphere; | A n/a B 95% |
| Conditions | Yield |
|---|---|
| With tris-(dibenzylideneacetone)dipalladium(0); 4,5-bis(diphenylphos4,5-bis(diphenylphosphino)-9,9-dimethylxanthenephino)-9,9-dimethylxanthene In toluene at 100℃; for 12h; | 89% |
| Conditions | Yield |
|---|---|
| Stage #1: 1-(4-methoxyphenyl)ethanone With pyridine; disulfur dichloride In chlorobenzene at 20℃; for 2h; Stage #2: With sulfuryl dichloride In chlorobenzene at 20 - 132℃; for 15.5h; Reagent/catalyst; Temperature; | 86% |
| Stage #1: 1-(4-methoxyphenyl)ethanone With pyridine; sulfur monochloride In chlorobenzene at 20℃; Stage #2: With thionyl chloride In chlorobenzene at 20 - 132℃; | 63% |
| With pyridine; disulfur dichloride at 137℃; for 20h; Reagent/catalyst; Temperature; Concentration; | 91 %Spectr. |
| Conditions | Yield |
|---|---|
| With tris(dibenzylideneacetone)dipalladium(0) chloroform complex; tri-tert-butyl phosphine; benzyltriphenylphosphonium chloride In toluene at 110℃; under 3040.2 Torr; for 24h; Kinetics; Catalytic behavior; Pressure; Reagent/catalyst; Solvent; Temperature; Inert atmosphere; Glovebox; Schlenk technique; Sealed tube; | 84% |
| Conditions | Yield |
|---|---|
| With phosphorus trichloride In acetonitrile at 80℃; for 3h; Time; Schlenk technique; | 76% |
| With phosphorus trichloride In acetonitrile at 80℃; for 3h; Schlenk technique; Sealed tube; |
| Conditions | Yield |
|---|---|
| With tris-(dibenzylideneacetone)dipalladium(0); 4,5-bis(diphenylphos4,5-bis(diphenylphosphino)-9,9-dimethylxanthenephino)-9,9-dimethylxanthene In toluene at 100℃; for 12h; | 68% |
- 100-07-2
4-methoxy-benzoyl chloride
| Conditions | Yield |
|---|---|
| With carbon monoxide In chloroform-d1 at 20℃; under 3800.26 Torr; for 0.166667h; Pressure; Temperature; Reagent/catalyst; Glovebox; | 59% |
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Specification
The 4-Methoxybenzoyl chloride, with its CAS registry number 100-07-2, has the IUPAC name of 4-methoxybenzoyl chloride. For being a kind of colourless liquid, it is sensitive to moisture and is soluble in acetone and benzene. Besides, it is stable chemically but could react violently with water and then it is incompatible with water, moisture, strong bases, strong oxidizing agents. When comes to its usage, it is usually applied as the intermediate for pharmaceutics, such as being the intermediate of amiodarone, and it could also be used in organic synthesis.Its product categories are including Aromatic Halides (substituted); Absolute Configuration Determination (Exciton Chirality CD Method); Amino Group Labeling Reagents for HPLC; Analytical Chemistry; Biochemistry; Enantiomer Excess & Absolute Configuration Determination.
The characteristics of 4-Methoxybenzoyl chloride are as below:
(1)ACD/LogP: 2.38; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.38; (4)ACD/LogD (pH 7.4): 2.38; (5)#H bond acceptors: 2; (6)#H bond donors: 0; (7)#Freely Rotating Bonds: 2; (8)Polar Surface Area: 26.3; (9)Index of Refraction: 1.529; (10)Molar Refractivity: 43.17 cm3; (11)Molar Volume: 139.8 cm3; (12)Polarizability: 17.11×10-24 cm3; (13)Surface Tension: 38.2 dyne/cm; (14)Density: 1.219 g/cm3; (15)Flash Point: 87.8 °C; (16)Enthalpy of Vaporization: 50.11 kJ/mol; (17)Boiling Point: 263.2 °C at 760 mmHg; (18)Vapour Pressure: 0.0104 mmHg at 25°C; (19)Exact Mass: 170.013457; (20)MonoIsotopic Mass: 170.013457; (21)Topological Polar Surface Area: 26.3; (22)Heavy Atom Count: 11; (23)Complexity: 139; (24)Covalently-Bonded Unit Count: 1.
Production method of 4-Methoxybenzoyl chloride:
4-methoxy-benzoic acid could react to produce Anisoyl chloride. This reaction could happen in the presence of the reagent of SOCl2..jpg)
Use of 4-Methoxybenzoyl chloride:
Anisoyl chloride could react with diazomethane to produce 2-diazo-1-(4-methoxy-phenyl)-ethanone. This reaction could happen in the presence of the reagent of diethyl ether.
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Safety information of 4-Methoxybenzoyl chloride:
When you are dealing with this chemical, you should be cautious. For one thing, it is corrosive which may destroy living tissue on contact. This chemical may cause lung damage if swallowed and then may have danger of serious damage to health by prolonged exposure through inhalation. Besides, it will have possible risk of harm to the unborn child. For another thing, it is highly flammable which may catch fire in contact with air, only needing brief contact with an ignition source, and it has a very low flash point or evolve highly flammable gases in contact with water. And the vapours may cause drowsiness and dizziness.Due to so many dangers, you should take different measures to deal with different cases. Wear suitable protective clothing, gloves and eye/face protection. If in case of contact with eyes, rinse immediately with plenty of water and seek medical advice; If in case of accident or if you feel unwell seek medical advice immediately (show the label where possible); If if swallowed, do not induce vomiting: seek medical advice immediately and show this container or label.
Additionally, you could obtain the molecular structure by converting the following datas:
(1)Canonical SMILES: COC1=CC=C(C=C1)C(=O)Cl
(2)InChI: InChI=1S/C8H7ClO2/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3
(3)InChIKey: MXMOTZIXVICDSD-UHFFFAOYSA-N