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Cas Database |
| Name |
4-Bromobenzyl chloride |
EINECS | 209-638-6 |
| CAS No. | 589-17-3 | Density | 1.541 g/cm3 |
| PSA | 0.00000 | LogP | 3.18790 |
| Solubility | insoluble in water | Melting Point |
36-40 °C |
| Formula | C7H6BrCl | Boiling Point | 236 °C at 760 mmHg |
| Molecular Weight | 205.482 | Flash Point | 111.7 °C |
| Transport Information | UN3261 | Appearance | light yellow crystal powder to light yellow liqui |
| Safety | 45-36/37/39-25 | Risk Codes | 36/37-34 |
| Molecular Structure |
|
Hazard Symbols |
 C
|
| Synonyms |
Toluene,p-bromo-a-chloro- (6CI,7CI,8CI);1-Bromo-4-(chloromethyl)benzene;4-Bromobenzyl chloride;p-Bromo-a-chlorotoluene;p-Bromobenzylchloride;a-Chloro-4-bromotoluene; |
Article Data | 37 |
4-Bromobenzyl chloride Synthetic route
| Conditions | Yield |
|---|---|
| With oxalyl dichloride In dichloromethane at 20℃; Appel Halogenation; Reflux; | 98% |
| With thionyl chloride In dichloromethane at 0 - 20℃; | 95% |
| With thionyl chloride Inert atmosphere; | 95% |
- 24856-58-4
1,1-dimethoxy-1-(4-bromophenyl)methane
- 589-17-3
p-bromobenzyl chloride
| Conditions | Yield |
|---|---|
| With triethylsilane; acetyl chloride; tin(ll) chloride In dichloromethane for 5h; Ambient temperature; | 92% |
| Conditions | Yield |
|---|---|
| With 18-crown-6 ether; potassium chloride for 1h; High speed ball milling; Neat (no solvent); neat (no solvent, solid phase); | 90% |
| Multi-step reaction with 2 steps 1: natrium carbonate 2: fuming hydrochloric acid / 150 °C View Scheme |
| Conditions | Yield |
|---|---|
| With sodium hypochlorite; bis(2,2'-bipyridine)dichloronickel(II) In acetonitrile for 0.666667h; Ambient temperature; Yields of byproduct given; | A 85% B n/a |
| Conditions | Yield |
|---|---|
| With N-chloro-succinimide; tetrachlorosilane In acetonitrile at 60 - 70℃; for 8h; | 75% |
| With N-chloro-succinimide; N-hydroxyphthalimide; 2,3-dicyano-5,6-dichloro-p-benzoquinone In acetonitrile at 80℃; for 16h; Time; Sealed tube; Inert atmosphere; | 38% |
| durch Chlorierung; |
| Conditions | Yield |
|---|---|
| With hydrogenchloride; tin(IV) chloride die Trennung der Isomeren erfolgt durch Abkuehlen auf -15grad; |
- 108-86-1
bromobenzene
- 542-88-1
bis(2-chloromethyl)ether
- 5435-44-9, 22243-66-9
(E)-3-Ureido-but-2-enoic acid ethyl ester
A
- 1941-86-2
bis(4-bromophenyl)methane
B
- 589-17-3
p-bromobenzyl chloride
- 108-86-1
bromobenzene
- 542-88-1
bis(2-chloromethyl)ether
A
- 1941-86-2
bis(4-bromophenyl)methane
B
- 589-17-3
p-bromobenzyl chloride
| Conditions | Yield |
|---|---|
| With zinc(II) chloride | |
| With zinc(II) chloride |
| Conditions | Yield |
|---|---|
| With phosphorus pentachloride folgend Destillieren; |
4-Bromobenzyl chloride Specification
The Benzene,1-bromo-4-(chloromethyl)-, with CAS registry number 589-17-3, has the systematic name of 1-bromo-4-(chloromethyl)benzene. This chemical is a kind of light yellow crystal powder to light yellow liquid. And it should be stored in cool, dry place in tightly closed containers. What's more, its EINECS is 209-638-6.
Physical properties of Benzene,1-bromo-4-(chloromethyl)-: (1)ACD/LogP: 3.26; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.26; (4)ACD/LogD (pH 7.4): 3.26; (5)ACD/BCF (pH 5.5): 176.42; (6)ACD/BCF (pH 7.4): 176.42; (7)ACD/KOC (pH 5.5): 1411.51; (8)ACD/KOC (pH 7.4): 1411.51; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 0 Å2; (13)Index of Refraction: 1.569; (14)Molar Refractivity: 43.7 cm3; (15)Molar Volume: 133.3 cm3; (16)Polarizability: 17.32×10-24cm3; (17)Surface Tension: 38.9 dyne/cm; (18)Enthalpy of Vaporization: 45.36 kJ/mol; (19)Vapour Pressure: 0.0744 mmHg at 25°C.
Preparation: this chemical can be prepared by p-bromobenzaldehyde dimethyl acetal. This reaction will need reagents triethylsilane, AcCl and solvent CH2Cl2. The reaction time is 5 hour(s). The yield is about 92%.
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Uses of Benzene,1-bromo-4-(chloromethyl)-: it can be used to produce (4-bromo-benzyl)-phenyl ether. This reaction will need reagents sodium, methylate, methanol.
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When you are using this chemical, please be cautious about it as the following:
The Benzene,1-bromo-4-(chloromethyl)- irritates to eyes, respiratory system and skin. And this chemical may cause burns. When use it, avoid contact with eyes and wear suitable protective clothing, gloves and eye/face protection. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
You can still convert the following datas into molecular structure:
(1)SMILES: ClCc1ccc(Br)cc1
(2)InChI: InChI=1/C7H6BrCl/c8-7-3-1-6(5-9)2-4-7/h1-4H,5H2
(3)InChIKey: BSIIGUGKOPPTPZ-UHFFFAOYAH
(4)Std. InChI: InChI=1S/C7H6BrCl/c8-7-3-1-6(5-9)2-4-7/h1-4H,5H2
(5)Std. InChIKey: BSIIGUGKOPPTPZ-UHFFFAOYSA-N
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