- 4-Methylbenzyl acetate
- 4-Methylbenzyl alcohol
- 4-Methylbenzyl bromide
- 4-Methylbenzyl chloride
- 4-Methylbenzyl cyanide
- 4-Methylbenzyl isocyanate
- 4-Methylbenzyl thiocyanate
- 4-Methylbenzylamine
- 4-Methylbenzylsulfonyl chloride
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Cas Database |
| Name |
4-Methylbenzyl chloride |
EINECS | 203-241-1 |
| CAS No. | 104-82-5 | Density | 1.054 g/cm3 |
| PSA | 0.00000 | LogP | 2.73380 |
| Solubility | Insoluble in water | Melting Point |
4 °C(lit.) |
| Formula | C8H9Cl | Boiling Point | 198.6 °C at 760 mmHg |
| Molecular Weight | 140.612 | Flash Point | 75.6 °C |
| Transport Information | UN 2922 8/PG 3 | Appearance | clear colourless to light yellow liquid |
| Safety | 26-27-36/37/39-45-37/39 | Risk Codes | 34-36/37/38-22 |
| Molecular Structure |
|
Hazard Symbols |
 C, Xi
|
| Synonyms |
p-Xylene, a-chloro- (8CI);(4-Methylphenyl)methyl chloride;1-(Chloromethyl)-4-methylbenzene;1-Methyl-4-chloromethylbenzene;4-(Chloromethyl)toluene;4-Methylbenzylchloride;NSC 46590;p-(Chloromethyl)toluene;p-Methylbenzyl chloride;p-Tolylmethyl chloride;p-Xylyl chloride;p-Xylyl-a-chloride;a-Chloro-p-methyltoluene;a-Chloro-p-xylene; |
Article Data | 138 |
4-Methylbenzyl chloride Synthetic route
| Conditions | Yield |
|---|---|
| With triethylsilane; chloro-trimethyl-silane In acetic acid methyl ester at 20℃; for 2h; | 98% |
| With dichloromethylsilane; iron(III) chloride In 1,2-dimethoxyethane for 4h; Heating; | 90% |
| With chloro-trimethyl-silane; thionyl chloride; 1,1,3,3-Tetramethyldisiloxane; zinc(II) iodide at 70℃; for 0.25h; | 87% |
| Multi-step reaction with 2 steps 1.1: sodium tetrahydroborate / ethanol / 0.5 h 1.2: pH 2 2.1: thionyl chloride / dichloromethane / 0.5 h / 0 °C View Scheme | |
| Multi-step reaction with 2 steps 1.1: sodium tetrahydroborate / ethanol / 0.5 h / 0 °C 1.2: pH 2 2.1: thionyl chloride / dichloromethane / 0.5 h / 0 °C View Scheme |
| Conditions | Yield |
|---|---|
| With hydrogenchloride In 1,4-dioxane byproducts: p-methylbenzyl methyl ether; to soln. of CH3OCH2(C6H4)CH2HgCl added soln. of HCl; kept in sealed ampul (6 h; 100°C); solvent vac.-distd.; crystals (HgCl2) filtered; | A 98% B 98% |
| Conditions | Yield |
|---|---|
| With thionyl chloride In dichloromethane at 0℃; for 0.5h; | 97% |
| With thionyl chloride In dichloromethane at 0℃; for 0.5h; | 97% |
| With chloro-trimethyl-silane In N,N-dimethyl acetamide at 20℃; for 12h; | 95% |
| Conditions | Yield |
|---|---|
| With triethylsilane; acetyl chloride; tin(ll) chloride In dichloromethane for 3h; Ambient temperature; | 89% |
| Conditions | Yield |
|---|---|
| With chlorine UV-irradiation; | 83.6% |
| With sulfuryl dichloride; zeolite NaX for 1h; Heating; Irradiation; | 72% |
| With N-chloro-succinimide In 1,2-dichloro-ethane at 80℃; regiospecific reaction; | 61% |
| Conditions | Yield |
|---|---|
| With tert-butylhypochlorite; Ag(Phen)2OTf In acetonitrile at 20℃; for 3h; Inert atmosphere; | 76% |
| Conditions | Yield |
|---|---|
| With chloro-trimethyl-silane In neat (no solvent) at 70 - 75℃; for 2h; Green chemistry; chemoselective reaction; | A 22 %Spectr. B 74% |
- 81067-95-0
4-Methyl-thiobenzylchlorid
A
- 20193-94-6
bis-(4-methyl-benzyl)-disulfide
B
- 104-82-5
4-Methylbenzyl chloride
| Conditions | Yield |
|---|---|
| With triethylamine In dichloromethane; pentane at 20 - 23℃; for 24h; | A 64% B 28% |
- 50-00-0
formaldehyd
- 108-88-3
toluene
A
- 2735-05-9
1-methyl-2,4-bis(chloromethyl)benzene
B
- 552-45-4
1-chloromethyl-2-methylbenzene
C
- 104-82-5
4-Methylbenzyl chloride
| Conditions | Yield |
|---|---|
| With hydrogenchloride; 1-ethyl-3-methylimidazolium hexafluorophosphate at 70℃; for 5h; Ionic liquid; | A 63% B 7% C 28% |
| With hydrogenchloride; 1-ethyl-3-methylimidazolium tetrafluoroborate at 70℃; for 5h; | A 62% B 7% C 28% |
| Conditions | Yield |
|---|---|
| dichlorotris(triphenylphosphine)ruthenium(II) at 80℃; for 72h; | A 60% B 31% |
4-Methylbenzyl chloride Consensus Reports
4-Methylbenzyl chloride Specification
The 4-Methylbenzyl chloride is an organic compound with the formula C8H9Cl. The IUPAC name of this chemical is 1-(chloromethyl)-4-methylbenzene. With the CAS registry number 104-82-5, it is also named as benzene, 1-(chloromethyl)-4-methyl-. The product's category is Aromatic Halides (substituted). Besides, it is clear colourless to light yellow liquid, which should be stored in a cool and ventilated place. It is used for organic synthesis and solvent.
Physical properties about 4-Methylbenzyl chloride are: (1)ACD/LogP: 2.95; (2)ACD/LogD (pH 5.5): 2.95; (3)ACD/LogD (pH 7.4): 2.95; (4)#Freely Rotating Bonds: 1; (5)Index of Refraction: 1.524; (6)Molar Refractivity: 40.84 cm3; (7)Molar Volume: 133.4 cm3; (8)Polarizability: 16.19×10-24cm3; (9)Surface Tension: 33.1 dyne/cm; (10)Density: 1.054 g/cm3; (11)Flash Point: 75.6 °C; (12)Enthalpy of Vaporization: 41.7 kJ/mol; (13)Boiling Point: 198.6 °C at 760 mmHg; (14)Vapour Pressure: 0.504 mmHg at 25°C.
Preparation: this chemical can be prepared by 4-Methyl-thiobenzylchlorid. This reaction will need reagent triethylamine and solvent pentane, CH2Cl2. The reaction time is 24 hours with reaction temperature of 20 - 23 °C. The yield is about 64%.
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Uses of 4-Methylbenzyl chloride: it can be used to produce 1-azidomethyl-4-methyl-benzene at temperature of 75 °C. It will need reagent NaN3 and solvent ethanol, H2O.
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When you are using this chemical, please be cautious about it as the following:
It is harmful if swallowed and can cause burns. Please take off immediately all contaminated clothing. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Besides, this chemical is irritating to eyes, respiratory system and skin. When you are using it, wear suitable gloves and eye/face protection. In case of accident or if you feel unwell seek medical advice immediately (show the label where possible).
You can still convert the following datas into molecular structure:
(1)SMILES: Cc1ccc(CCl)cc1
(2)InChI: InChI=1/C8H9Cl/c1-7-2-4-8(6-9)5-3-7/h2-5H,6H2,1H3
(3)InChIKey: DMHZDOTYAVHSEH-UHFFFAOYAF
(4)Std. InChI: InChI=1S/C8H9Cl/c1-7-2-4-8(6-9)5-3-7/h2-5H,6H2,1H3
(5)Std. InChIKey: DMHZDOTYAVHSEH-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mammal (species unspecified) | LD50 | oral | 1100mg/kg (1100mg/kg) | Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 39(4), Pg. 86, 1974. |
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