DL-2-Bromohexanoic acid

DL-2-Bromohexanoic acid is an organic compound with the formula C₆H₁₁BrO₂, and its systematic name is the same with the product name. With the CAS registry number 616-05-7, it is also named as a-Bromo-n-caproic acid. It belongs to the product categories of Organic acids; Acid Based Bromo Compounds. Its EINECS number is 210-461-1. In addition, the molecular weight is 195.05. It is stable at common pressure and temperature, and it should be sealed and stored in a cool and dry place. This chemical is used as organic synthesis intermediates.

Physical properties of DL-2-Bromohexanoic acid are: (1)ACD/LogP: 2.393; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.11; (4)ACD/LogD (pH 7.4): -1.27; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 1.50; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 37.3 Å²; (13)Index of Refraction: 1.488; (14)Molar Refractivity: 39.101 cm³; (15)Molar Volume: 135.76 cm³; (16)Polarizability: 15.501×10^-24cm³; (17)Surface Tension: 40.34 dyne/cm; (18)Density: 1.437 g/cm³; (19)Flash Point: 104.082 °C; (20)Enthalpy of Vaporization: 52.524 kJ/mol; (21)Boiling Point: 239.999 °C at 760 mmHg; (22)Vapour Pressure: 0.013 mmHg at 25°C.

Preparation: this chemical can be prepared by hexanoic 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 73%.

Uses of DL-2-Bromohexanoic acid: it can be used to produce 2-(2-formyl-4-chlorophenoxy)hexanoic acid by heating. It will need reagent NaH and solvent tetrahydrofuran. The yield is about 76%.

When you are using this chemical, please be cautious about it as the following:
This chemical is harmful by inhalation, in contact with skin and if swallowed. It can cause burns. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. 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(CCCC)C(O)=O
(2)Std. InChI: InChI=1S/C6H11BrO2/c1-2-3-4-5(7)6(8)9/h5H,2-4H2,1H3,(H,8,9)
(3)Std. InChIKey: HZTPKMIMXLTOSK-UHFFFAOYSA-N