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Name |
4-(Chloromethyl)benzoyl chloride |
EINECS | 212-881-0 |
CAS No. | 876-08-4 | Density | 1.317 g/cm3 |
PSA | 17.07000 | LogP | 2.80440 |
Solubility | N/A | Melting Point |
30-32 °C(lit.) |
Formula | C8H6Cl2O | Boiling Point | 275.6 °C at 760 mmHg |
Molecular Weight | 189.041 | Flash Point | 92.8 °C |
Transport Information | N/A | Appearance | white to light beige low melting crystalline mass |
Safety | 23-26-27-36/37/39-45-25 | Risk Codes | 34-36/37 |
Molecular Structure | Hazard Symbols | C | |
Synonyms |
p-Toluoylchloride, a-chloro- (6CI,7CI,8CI);4-(Chloromethyl)benzoyl chloride;NSC 508741;p-(Chloromethyl)benzoyl chloride;a-Chloro-p-toluoyl chloride; |
Article Data | 55 |
Conditions | Yield |
---|---|
With oxalyl dichloride; N,N-dimethyl-formamide at 20℃; Inert atmosphere; | 99% |
With thionyl chloride for 2h; Substitution; Heating; | 96% |
With thionyl chloride for 5h; Reflux; Large scale; | 96.19% |
p-(chloromethyl)benzoyl chloride
Conditions | Yield |
---|---|
Stage #1: [4-(trichloromethyl)phenyl]methanol With water at 50℃; for 22h; Stage #2: With oxalyl dichloride; N,N-dimethyl-formamide In diethyl ether at 20℃; for 12h; | 90.1% |
Conditions | Yield |
---|---|
With chlorine at 25 - 140℃; for 5h; Temperature; Inert atmosphere; | 90% |
With chlorine at 75 - 90℃; | |
durch Chlorieren; |
Conditions | Yield |
---|---|
With thionyl chloride In dichloromethane for 5h; Reflux; Inert atmosphere; Schlenk technique; | 87.2% |
With thionyl chloride In DMF (N,N-dimethyl-formamide); chloroform for 3h; Heating / reflux; | |
With thionyl chloride; N,N-dimethyl-formamide In toluene at 60℃; for 2h; |
Conditions | Yield |
---|---|
With chlorine at 120 - 130℃; Irradiation; |
Conditions | Yield |
---|---|
With oxalyl dichloride In dichloromethane; N,N-dimethyl-formamide for 0.5h; | |
With oxalyl dichloride; N,N-dimethyl-formamide In dichloromethane at 20℃; for 1h; | |
With thionyl chloride at 20 - 50℃; for 17h; | 4.4 g |
4-methyl-benzoyl chloride
A
p-(chloromethyl)benzoyl chloride
B
4-trichloromethylbenzoyl chloride
C
4-dichloromethylbenzoyl chloride
Conditions | Yield |
---|---|
With 2,2'-azobis(isobutyronitrile); chlorine | |
With 2,2'-azobis(isobutyronitrile); chlorine Title compound not separated from byproducts; |
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1: NCS; benzoylperoxide / chlorobenzene / 8 h / 95 °C 2: SOCl2 / toluene / 15 h / 85 - 90 °C View Scheme |
oxalyl dichloride
p-(chloromethyl)benzoic acid
p-(chloromethyl)benzoyl chloride
Conditions | Yield |
---|---|
In dichloromethane | |
In dichloromethane; chloroform; N,N-dimethyl-formamide | |
In dichloromethane; chloroform; N,N-dimethyl-formamide |
Conditions | Yield |
---|---|
In dichloromethane |
The Benzoyl chloride,4-(chloromethyl)- with the CAS number 876-08-4 is also called p-Toluoylchloride, a-chloro- (6CI,7CI,8CI). Both the systematic name and IUPAC name are 4-(chloromethyl)benzoyl chloride. Its molecular formula is C8H6Cl2O. The EINECS registry number is 212-881-0. This chemcial belongs to the following product categories: (1)Acid Halides; (2)Carbonyl Compounds; (3)Organic Building Blocks.
The properties of the Benzoyl chloride,4-(chloromethyl)- are: (1)ACD/LogP: 2.48; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.48; (4)ACD/LogD (pH 7.4): 2.48; (5)ACD/BCF (pH 5.5): 45.01; (6)ACD/BCF (pH 7.4): 45.01; (7)ACD/KOC (pH 5.5): 530.98; (8)ACD/KOC (pH 7.4): 530.98; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 17.07 Å2; (13)Index of Refraction: 1.557; (14)Molar Refractivity: 46.26 cm3; (15)Molar Volume: 143.5 cm3; (16)Polarizability: 18.33×10-24cm3; (17)Surface Tension: 42.4 dyne/cm; (18)Enthalpy of Vaporization: 51.4 kJ/mol; (19)Vapour Pressure: 0.00505 mmHg at 25°C.
Preparation: This chemical can be prepared by 4-chloromethyl-benzoic acid. This reaction needs reagent thionyl chloride.
Uses: This chemical can react with methylmagnesium iodide to prepare 2-(4-chloromethylphenyl)propan-2-ol. This reaction needs solvent diethyl ether at temperature of -78 °C. The yield is 83%.
While using this chemical, you should be very cautious. This chemical can cause burns. It is not only irritating to skin, but also irritating to respiratory system. Therefore, you should take the following instructions. Firstly, you should not breathe vapour. Secondly, you should wear suitable protective clothing, gloves and eye/face protection. Thirdly, in case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Fourthly, you should take off immediately all contaminated clothing. 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: ClCc1ccc(C(Cl)=O)cc1
(2)InChI: InChI=1/C8H6Cl2O/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,5H2
(3)InChIKey: RCOVTJVRTZGSBP-UHFFFAOYAX