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CAS No.: | 823-78-9 |
---|---|
Name: | 3-Bromobenzyl bromide |
Article Data: | 35 |
Molecular Structure: | |
Formula: | C7H6Br2 |
Molecular Weight: | 249.933 |
Synonyms: | Toluene,m,a-dibromo- (6CI,7CI,8CI);1-Bromo-3-(bromomethyl)benzene;1-Bromomethyl-3-bromobenzene;3-(Bromomethyl)bromobenzene;m-Bromobenzyl bromide;a,m-Dibromotoluene;3-Bromobenzyl bromide; |
EINECS: | 212-519-1 |
Density: | 1.849 g/cm3 |
Melting Point: | 39-41 °C(lit.) |
Boiling Point: | 258.2 °C at 760 mmHg |
Flash Point: | 122.2 °C |
Solubility: | Insoluble in water. |
Appearance: | White to yellow solid |
Hazard Symbols: | C |
Risk Codes: | 34-37 |
Safety: | 26-36/37/39-45-25 |
Transport Information: | UN 3261 8/PG 2 |
PSA: | 0.00000 |
LogP: | 3.34400 |
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The IUPAC name of 3-Bromobenzyl bromide is 1-bromo-3-(bromomethyl)benzene. With the CAS registry number 823-78-9, it is also named as Benzene, 1-bromo-3-(bromomethyl)-. The product's categories are Aromatic Halides (substituted); Benzyl. It is white to yellow solid which is soluble in alcohol, ether, acetic acid and carbon disulfide. Additionally, this chemical should be sealed in the container and stored in the cool and dry place.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 3.69; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.69; (4)ACD/LogD (pH 7.4): 3.69; (5)ACD/BCF (pH 5.5): 375.8; (6)ACD/BCF (pH 7.4): 375.8; (7)ACD/KOC (pH 5.5): 2425.28; (8)ACD/KOC (pH 7.4): 2425.28; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.605; (13)Molar Refractivity: 46.59 cm3; (14)Molar Volume: 135.1 cm3; (15)Polarizability: 18.47×10-24 cm3; (16)Surface Tension: 43.3 dyne/cm; (17)Enthalpy of Vaporization: 47.58 kJ/mol; (18)Vapour Pressure: 0.0224 mmHg at 25°C; (19)Rotatable Bond Count: 1; (20)Exact Mass: 249.881579; (21)MonoIsotopic Mass: 247.883625; (22)Complexity: 83.
Uses of 3-Bromobenzyl bromide: It is used in organic synthesis. It also can react with dimethylamine to get (3-bromo-benzyl)-dimethyl-amine. This reaction needs reagent ethanol.
When you are using this chemical, please be cautious about it as the following:
It can cause burns. It is also irritating to respiratory system. So people should avoid contact with eyes. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must 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.)
People can use the following data to convert to the molecule structure.
1. SMILES:BrCc1cc(Br)ccc1
2. InChI:InChI=1/C7H6Br2/c8-5-6-2-1-3-7(9)4-6/h1-4H,5H2
3. InChIKey:ZPCJPJQUVRIILS-UHFFFAOYAT