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Cas Database |
| Name |
3,4,5-Trimethoxybenzoyl chloride |
EINECS | 224-851-4 |
| CAS No. | 4521-61-3 | Density | 1.227 g/cm3 |
| PSA | 44.76000 | LogP | 2.09140 |
| Solubility | Soluble in water | Melting Point |
77-81 °C |
| Formula | C10H11ClO4 | Boiling Point | 314.7 °C at 760 mmHg |
| Molecular Weight | 230.648 | Flash Point | 141.9 °C |
| Transport Information | UN 3261 8/PG 2 | Appearance | White crystal |
| Safety | 26-36/37/39-45 | Risk Codes | 14-34-37 |
| Molecular Structure |
|
Hazard Symbols |
 C
|
| Synonyms |
3,4,5-Trimethoxybenzoyl chloride;Tri-O-methylgalloyl chloride;Trimethylgalloyl chloride;NSC 91023;Benzoyl chloride, 3,4,5-trimethoxy-; |
Article Data | 129 |
3,4,5-Trimethoxybenzoyl chloride Synthetic route
| Conditions | Yield |
|---|---|
| With thionyl chloride In dichloromethane Heating; | 100% |
| With thionyl chloride In chloroform for 4h; Reflux; | 100% |
| With thionyl chloride In CH2C3 for 3h; Reflux; | 100% |
- 10026-13-8, 874483-75-7
phosphorus pentachloride
- 118-41-2
Eudesmic acid
- 4521-61-3
3,4,5-Trimethoxybenzoyl chloride
- 75-15-0
carbon disulfide
- 10026-13-8, 874483-75-7
phosphorus pentachloride
- 118-41-2
Eudesmic acid
- 4521-61-3
3,4,5-Trimethoxybenzoyl chloride
- 10026-13-8, 874483-75-7
phosphorus pentachloride
- 118-41-2
Eudesmic acid
- 71-43-2
benzene
- 4521-61-3
3,4,5-Trimethoxybenzoyl chloride
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1: Bu4NHSO4, K2CO3 / toluene / 6 h / Heating 2: 2M aq. NaOH / various solvent(s) / 0.25 h 3: thionyl chloride / 2 h / Heating View Scheme |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: 2M aq. NaOH / various solvent(s) / 0.25 h 2: thionyl chloride / 2 h / Heating View Scheme | |
| Multi-step reaction with 2 steps 1: potassium hydroxide / ethanol; water / 3 h / Reflux 2: thionyl chloride / 21 h / 80 °C View Scheme | |
| Multi-step reaction with 2 steps 1: potassium hydroxide / ethanol / 48 h / Reflux 2: thionyl chloride / 4 h / Inert atmosphere; Reflux View Scheme | |
| Multi-step reaction with 2 steps 1: potassium hydroxide / ethanol / 48 h / Reflux 2: thionyl chloride / 4 h / Inert atmosphere; Reflux View Scheme |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: sodium hydroxide; ethanol / Inert atmosphere; Schlenk technique 2: thionyl chloride / Inert atmosphere; Schlenk technique View Scheme |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: urea hydrogen peroxide adduct / methanol / 1.5 h / Reflux 2: thionyl chloride / N,N-dimethyl-formamide; dichloromethane / 20 °C View Scheme | |
| Multi-step reaction with 2 steps 1: potassium permanganate / water; acetone / 25 °C 2: oxalyl dichloride; N,N-dimethyl-formamide / dichloromethane / 0 - 25 °C / Inert atmosphere View Scheme |
- 26864-56-2
penfluridol
- 4521-61-3
3,4,5-Trimethoxybenzoyl chloride
- 80458-78-2
1-<4,4-Bis(4-fluorophenyl)butyl>-4-(4-chloro-3-trifluoromethylphenyl)-4-piperidyl 3,4,5-Trimethoxybenzoate
| Conditions | Yield |
|---|---|
| In chloroform Ambient temperature; overnight; | 100% |
- 4521-61-3
3,4,5-Trimethoxybenzoyl chloride
| Conditions | Yield |
|---|---|
| With pyridine; sodium hydroxide In 1,4-dioxane 1.) r.t., 10 min, 2.) 65 deg C - 70 deg C, 3 h; | 100% |
3,4,5-Trimethoxybenzoyl chloride Specification
The 3,4,5-Trimethoxybenzoyl chloride with CAS registry number of 4521-61-3 is also known as Benzoyl chloride, 3,4,5-trimethoxy-. The IUPAC name and product name are the same. It belongs to product categories of Acid Halides; Carbonyl Compounds; Organic Building Blocks. Its EINECS registry number is 224-851-4. In addition, the formula is C10H11ClO4 and the molecular weight is 230.65. This chemical is a white crystal and should be sealed in ventilated, dark and dry place.
Physical properties about 3,4,5-Trimethoxybenzoyl chloride are: (1)ACD/LogP: 2.40; (2)ACD/LogD (pH 5.5): 2.4; (3)ACD/LogD (pH 7.4): 2.4; (4)ACD/BCF (pH 5.5): 39.23; (5)ACD/BCF (pH 7.4): 39.23; (6)ACD/KOC (pH 5.5): 481.21; (7)ACD/KOC (pH 7.4): 481.21; (8)#H bond acceptors: 4; (9)#Freely Rotating Bonds: 4; (10)Index of Refraction: 1.513; (11)Molar Refractivity: 56.53 cm3; (12)Molar Volume: 187.8 cm3; (13)Surface Tension: 36.3 dyne/cm; (14)Density: 1.227 g/cm3; (15)Flash Point: 141.9 °C; (16)Enthalpy of Vaporization: 55.59 kJ/mol; (17)Boiling Point: 314.7 °C at 760 mmHg; (18)Vapour Pressure: 0.000458 mmHg at 25 °C.
Preparation of 3,4,5-Trimethoxybenzoyl chloride: it is prepared by reaction of 3,4,5-trimethoxy-benzoyl chloride. The reaction needs reagent SOCl2 with other condition of heating for 5 hours. The yield is about 92%.
Uses of 3,4,5-Trimethoxybenzoyl chloride: it is used to produce 1-(3,4,5-trimethoxy-benzoyl)-pyrrolidine by reaction with pyrrolidine. The reaction occurs with solvent tetrahydrofuran at ambient temperature for 1 hour. The yield is about 52%.
When you are using this chemical, please be cautious about it. As a chemical, it is irritating to respiratory system. Besides, it reacts violently with water and also can cause burns. During using it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes accidently, rinse immediately with plenty of water and seek medical advice. In case of accident or if you feel unwell seek medical advice immediately.
You can still convert the following datas into molecular structure:
1. Canonical SMILES: COC1=CC(=CC(=C1OC)OC)C(=O)Cl
2. InChI: InChI=1S/C10H11ClO4/c1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3/h4-5H,1-3H3
3. InChIKey: BUHYMJLFRZAFBF-UHFFFAOYSA-N
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