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CAS No.: | 938-18-1 |
---|---|
Name: | 2,4,6-Trimethylbenzoyl chloride |
Article Data: | 45 |
Molecular Structure: | |
Formula: | C10H11ClO |
Molecular Weight: | 182.65 |
Synonyms: | 2,4,6-Trimethylbenzoicacid chloride;Mesitoyl chloride;Mesitylcarbonyl chloride;NSC 97606; |
EINECS: | 213-339-6 |
Density: | 1.109 g/cm3 |
Boiling Point: | 259.7 °C at 760 mmHg |
Flash Point: | 113.7 °C |
Solubility: | Reacts slowly with water. |
Appearance: | clear light yellow liquid |
Hazard Symbols: | C |
Risk Codes: | 34 |
Safety: | 45-36/37/39-26 |
PSA: | 17.07000 |
LogP: | 2.99080 |
mesitylene-2-carboxylic acid chloride
Conditions | Yield |
---|---|
With iron(III) chloride; chloroacetic acid at 70℃; for 3h; | 99.3% |
mesitylene-2-carboxylic acid chloride
Conditions | Yield |
---|---|
With iron(III) chloride; water at 60℃; for 2.48333h; | 95.8% |
mesitylenecarboxylic acid
(trichloromethyl)mesitylene
mesitylene-2-carboxylic acid chloride
Conditions | Yield |
---|---|
With iron(III) chloride at 65℃; under 15001.5 Torr; for 5h; Temperature; | 94.3% |
With iron(III) chloride at 100 - 120℃; Inert atmosphere; | 357.5 kg |
tetrachloromethane
1,3,5-trimethyl-benzene
mesitylene-2-carboxylic acid chloride
Conditions | Yield |
---|---|
Stage #1: tetrachloromethane; 1,3,5-trimethyl-benzene With aluminum (III) chloride at 24 - 55℃; for 2.16667h; Stage #2: With hydrogenchloride; water at 45℃; Stage #3: With iron(III) chloride; water at 50 - 60℃; for 1.63333h; | 91.2% |
Conditions | Yield |
---|---|
With thionyl chloride for 5h; Heating; | 90% |
With phosphorus trichloride In acetonitrile at 80℃; for 24h; Inert atmosphere; | 78% |
With Amberlite IRA 93 (PCl5 form) In 1,2-dichloro-ethane for 6h; Heating; | 71% |
Conditions | Yield |
---|---|
With phosphorus trichloride In acetonitrile at 60℃; for 6h; Schlenk technique; | 49% |
With phosphorus trichloride In acetonitrile at 60℃; for 6h; Schlenk technique; Sealed tube; |
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1: diethyl ether 2: thionyl chloride View Scheme |
tetrachloromethane
1,3,5-trimethyl-benzene
A
(trichloromethyl)mesitylene
B
mesitylene-2-carboxylic acid chloride
Conditions | Yield |
---|---|
Stage #1: tetrachloromethane; 1,3,5-trimethyl-benzene With aluminum (III) chloride at 40℃; for 2.08333 - 2.88333h; Stage #2: With hydrogenchloride; water at 3℃; |
(trichloromethyl)mesitylene
2,2'-dithiobenzoic acid
A
2,2'-dithiodibenzoic acid dichloride
B
mesitylene-2-carboxylic acid chloride
Conditions | Yield |
---|---|
With iron(III) chloride In toluene at 100℃; Inert atmosphere; | A 15.4 g B 15.6 g |
(trichloromethyl)mesitylene
2,2'-dithiobenzoic acid
A
2-chlorosulfenylbenzoyl chloride
B
mesitylene-2-carboxylic acid chloride
Conditions | Yield |
---|---|
Stage #1: (trichloromethyl)mesitylene; 2,2'-dithiobenzoic acid With iron(III) chloride In chlorobenzene at 100℃; Inert atmosphere; Stage #2: With chlorine at 60℃; for 1h; Inert atmosphere; | A 17.4 g B 15.2 g |
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The Benzoyl chloride,2,4,6-trimethyl- with the CAS number 938-18-1 is also called 2,4,6-Trimethylbenzoyl chloride. Its molecular formula is also called C10H11ClO. The EINECS registry number is 213-339-6. This chemcial belongs to the following product categories: (1)Acidhalide; (2)API intermediates; (3)Acid Halides; (4)Carbonyl Compounds; (5)Organic Building Blocks.
The properties of the Benzoyl chloride,2,4,6-trimethyl- are: (1)ACD/LogP: 3.59; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.59; (4)ACD/LogD (pH 7.4): 3.59; (5)ACD/BCF (pH 5.5): 314.9; (6)ACD/BCF (pH 7.4): 314.9; (7)ACD/KOC (pH 5.5): 2136.99; (8)ACD/KOC (pH 7.4): 2136.99; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 17.07 Å2; (13)Index of Refraction: 1.531; (14)Molar Refractivity: 50.97 cm3; (15)Molar Volume: 164.6 cm3; (16)Polarizability: 20.2×10-24cm3; (17)Surface Tension: 36.2 dyne/cm; (18)Enthalpy of Vaporization: 49.73 kJ/mol; (19)Vapour Pressure: 0.0128 mmHg at 25°C.
Preparation: This chemical can be prepared by 2,4,6-trimethyl-benzoic acid. This reaction needs reagent SOCl2.
Uses: This chemical can react with phenylmethanol to prepare 2,4,6-trimethyl-benzoic acid benzyl ester. This reaction needs reagent silver cyanide and solvent benzene. The reaction time is 12 hours. The yield is 77%.
While using this chemical, you should be very cautious. This chemical can cause burns. 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(Cl)c1c(cc(cc1C)C)C
(2)InChI: InChI=1/C10H11ClO/c1-6-4-7(2)9(10(11)12)8(3)5-6/h4-5H,1-3H3
(3)InChIKey: UKRQMDIFLKHCRO-UHFFFAOYAX