2-Butyne, 1-bromo- (3355-28-0)

The IUPAC name of this chemical is 1-bromobut-2-yne. With the CAS registry number 3355-28-0, it is also named as 2-Butyne, 1-bromo-. The product's categories are Acetylenes; Functionalized Acetylenes; Alkynyl; Halogenated Hydrocarbons; Organic Building Blocks. It is clear pale yellow-greenish liquid which is flammable, so keep it away from sources of ignition. 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: 1.79; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.78; (4)ACD/LogD (pH 7.4): 1.78; (5)ACD/BCF (pH 5.5): 13.38; (6)ACD/BCF (pH 7.4): 13.38; (7)ACD/KOC (pH 5.5): 222.82; (8)ACD/KOC (pH 7.4): 222.82; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Index of Refraction: 1.489; (13)Molar Refractivity: 26.31 cm³; (14)Molar Volume: 91 cm³; (15)Polarizability: 10.43×10^-24 cm³; (16)Surface Tension: 35 dyne/cm; (17)Enthalpy of Vaporization: 34.76 kJ/mol; (18)Vapour Pressure: 15.2 mmHg at 25°C; (19)Exact Mass: 131.957463; (20)MonoIsotopic Mass: 131.957463; (21)Heavy Atom Count: 5; (22)Complexity: 62.2.

Preparation of 1-Bromo-2-butyne: It can be obtained by but-2-yn-1-ol. This reaction needs reagent PBr₃. The yield is 89 %. 

Uses of 1-Bromo-2-butyne: It can react with 4-thioxo-3,4-dihydro-1H-pyrimidin-2-one to get 4-but-2-ynylsulfanyl-1H-pyrimidin-2-one. This reaction needs reagent NaOMe and solvent methanol at ambient temperature. The reaction time is 3 days. The yield is 62.2 %.

People can use the following data to convert to the molecule structure. 
1. SMILES:BrCC#CC
2. InChI:InChI=1/C4H5Br/c1-2-3-4-5/h4H2,1H3 
3. InChIKey:LNNXOEHOXSYWLD-UHFFFAOYAL