106-95-6

The 3-Bromopropene, with the CAS registry number 106-95-6, is also known as Allyl bromide. It belongs to the product categories of Pharmaceutical Intermediates; Omega-Unsaturated Halides; Biochemistry; Omega-Functional Alkanols, Carboxylic Acids, Amines & Halides; Reagents for Oligosaccharide Synthesis. Its EINECS registry number is 203-446-6. This chemical's molecular formula is C₃H₅Br and molecular weight is 120.98. What's more, both its IUPAC name and systematic name are the same which is called 3-Bromoprop-1-ene. It is an alkylating agent used in synthesis of polymers, pharmaceuticals, allyls and other organic compounds. Physically, 3-Bromopropene is a clear liquid with an intense, acrid, and persistent smell.

Physical properties about 3-Bromopropene are: (1)ACD/LogP: 1.79; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.79; (4)ACD/LogD (pH 7.4): 1.79; (5)ACD/BCF (pH 5.5): 13.502; (6)ACD/BCF (pH 7.4): 13.502; (7)ACD/KOC (pH 5.5): 224.264; (8)ACD/KOC (pH 7.4): 224.264; (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: 1.455; (14)Molar Refractivity: 23.405 cm³; (15)Molar Volume: 86.331 cm³; (16)Surface Tension: 24.797 dyne/cm; (17)Density: 1.401 g/cm³; (18)Enthalpy of Vaporization: 30.24 kJ/mol; (19)Boiling Point: 68.107 °C at 760 mmHg; (20)Vapour Pressure: 153.455 mmHg at 25 °C.

Preparation of 3-Bromopropene: this chemical can be prepared by 3-Chloro-propene. This reaction needs reagent HBr and solvent CH₂Cl₂ at temperature of 25 °C. The reaction time is 0.5 hours. The yield is 2 %.

Uses of 3-Bromopropene: it is used to produce other chemicals. For example, it can react with Piperidine to get 1-Allyl-piperidine. The reaction occurs with solvent benzene at temperature of 95-100 °C. The yield is 37 %.

When you are dealing with this chemical, you should be very careful. This chemical may destroy living tissue on contacting. In addition, This chemical is highly flammable and it may catch fire in contact with air and only need briefly contact with an ignition source. So it may cause burns. What's more, it is toxic by inhalation and if swallowed. Therefore, you should wear suitable protective clothing, gloves and eye/face protection. And in case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice. This material and its container must be disposed of as hazardous waste.

You can still convert the following datas into molecular structure:
(1) SMILES: C=CCBr
(2) InChI: InChI=1S/C3H5Br/c1-2-3-4/h2H,1,3H2
(3) InChIKey: BHELZAPQIKSEDF-UHFFFAOYSA-N

The toxicity data is as follows: