1-BROMO-3-BUTEN-2-OL

The 3-Buten-2-ol, 1-bromo- is an organic compound with the formula C₄H₇BrO. The IUPAC name of this chemical is 1-bromobut-3-en-2-ol. With the CAS registry number 64341-49-7, it is also named as 1-Bromo-3-butene-2-ol.

Physical properties about 3-Buten-2-ol, 1-bromo- are: (1)ACD/LogP: 1.04; (2)ACD/LogD (pH 5.5): 1.04; (3)ACD/LogD (pH 7.4): 1.04; (4)ACD/BCF (pH 5.5): 3.63; (5)ACD/BCF (pH 7.4): 3.63; (6)ACD/KOC (pH 5.5): 87.64; (7)ACD/KOC (pH 7.4): 87.63; (8)#H bond acceptors: 1; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 3; (11)Polar Surface Area: 9.23 Å²; (12)Index of Refraction: 1.498; (13)Molar Refractivity: 29.53 cm³; (14)Molar Volume: 100.7 cm³; (15)Polarizability: 11.7×10^-24cm³; (16)Surface Tension: 35.9 dyne/cm; (17)Density: 1.499 g/cm³; (18)Flash Point: 80.2 °C; (19)Enthalpy of Vaporization: 48.01 kJ/mol; (20)Boiling Point: 176.1 °C at 760 mmHg; (21)Vapour Pressure: 0.341 mmHg at 25°C.

Preparation: this chemical can be prepared by buta-1,3-diene. This reaction will need reagent NBS and solvents diethyl ether, H₂O.

Uses of 3-Buten-2-ol, 1-bromo-: it can be used to produce (E)-6-bromo-hex-4-enoic acid methyl ester by heating. This reaction is a kind of Johnson orthoester Claisen rearrangement. It will need reagent propionic acid and solvent toluene with reaction time of 72 hours. The yield is about 56%.

You can still convert the following datas into molecular structure:
(1)SMILES: BrCC(O)\C=C
(2)InChI: InChI=1/C4H7BrO/c1-2-4(6)3-5/h2,4,6H,1,3H2
(3)InChIKey: PDAWHBQDMPNZQI-UHFFFAOYAL
(4)Std. InChI: InChI=1S/C4H7BrO/c1-2-4(6)3-5/h2,4,6H,1,3H2
(5)Std. InChIKey: PDAWHBQDMPNZQI-UHFFFAOYSA-N