&alpha-Bromovaleric acid (584-93-0)

Reported in EPA TSCA Inventory.

The 2-Bromovaleric acid, with the CAS registry number 584-93-0, is also known as alpha-Bromopentanoic acid. It belongs to the product categories of Organic acids; C1 to C5; Carbonyl Compounds; Carboxylic Acids. Its EINECS number is 209-546-6. This chemical's molecular formula is C₅H₉BrO₂ and molecular weight is 181.03. What's more, its systematic name is 2-Bromopentanoic acid. It can be used as pharmaceutical intermediates.

Physical properties of 2-Bromovaleric acid are: (1)ACD/LogP: 1.884; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.62; (4)ACD/LogD (pH 7.4): -1.78; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 1.00; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 37.3 Å²; (13)Index of Refraction: 1.49; (14)Molar Refractivity: 34.468 cm³; (15)Molar Volume: 119.253 cm³; (16)Polarizability: 13.664×10^-24cm³; (17)Surface Tension: 41.34 dyne/cm; (18)Density: 1.518 g/cm³; (19)Flash Point: 94.225 °C; (20)Enthalpy of Vaporization: 51.647 kJ/mol; (21)Boiling Point: 232.188 °C at 760 mmHg; (22)Vapour Pressure: 0.02 mmHg at 25°C.

Preparation: this chemical can be prepared by pentanoic acid at the temperature of 85 °C. This reaction will need reagents NBS, conc. H₂SO₄ and solvent trifluoroacetic acid with the reaction time of 16 hours. The yield is about 86%.

Uses of 2-Bromovaleric acid: it can be used to produce 2-bromo-pentanoic acid (2-methyl-4-nitro-phenyl)-amide by heating. It will need reagent PCl₃ and solvent benzene with the reaction time of 3 hours. The yield is about 84%.

When you are using this chemical, please be cautious about it as the following:
This chemical is toxic by inhalation, in contact with skin and if swallowed. It is harmful if swallowed and can cause burns. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. You must take off immediately all contaminated clothing. After contact with skin, you should wash immediately with plenty of ... (to be specified by the manufacturer). When using it, you need to wear suitable protective clothing, gloves and eye/face protection. In case of accident or if you feel unwell, you should seek medical advice immediately (show the label where possible).

You can still convert the following datas into molecular structure:
(1)SMILES: BrC(C(=O)O)CCC
(2)Std. InChI: InChI=1S/C5H9BrO2/c1-2-3-4(6)5(7)8/h4H,2-3H2,1H3,(H,7,8)
(3)Std. InChIKey: WMFATTFQNRPXBQ-UHFFFAOYSA-N