Octadecanoic acid,2-bromo- (142-94-9)

The 2-Bromostearic acid, with the CAS registry number 142-94-9, is also known as Alpha-bromostearic acid. It belongs to the product categories of Biochemicals and Reagents; Nucleoside Analogs; Nucleosides; Nucleotides and Oligonucleotides. Its EINECS registry number is 205-573-2. This chemical's molecular formula is C₁₈H₃₅BrO₂ and molecular weight is 363.37. What's more, both its IUPAC name and systematic name are the same which is called 2-Bromooctadecanoic acid.

Physical properties about this chemical are: (1) ACD/LogP: 8.83; (2) # of Rule of 5 Violations: 1; (3) ACD/LogD (pH 5.5): 6.32; (4) ACD/LogD (pH 7.4): 5.16; (5) ACD/BCF (pH 5.5): 9351.17; (6) ACD/BCF (pH 7.4): 644.32; (7) ACD/KOC (pH 5.5): 4696.21; (8) ACD/KOC (pH 7.4): 323.58; (9) #H bond acceptors: 2; (10) #H bond donors: 1; (11) #Freely Rotating Bonds: 16; (12) Polar Surface Area: 37.3 Å²; (13) Index of Refraction: 1.479; (14) Molar Refractivity: 94.69 cm³; (15) Molar Volume: 333.8 cm³; (16) Surface Tension: 36.3 dyne/cm; (17) Density: 1.088 g/cm³; (18) Flash Point: 214.5 °C; (19) Enthalpy of Vaporization: 75.29 kJ/mol; (20) Boiling Point: 431 °C at 760 mmHg; (21) Vapour Pressure: 1.23E-08 mmHg at 25 °C; (22) Melting Point: 58-60 °C.

Preparation of 2-Bromostearic acid : this chemical is prepared by reaction of Octadecanoic acid.

 

This reaction needs reagent Br₂, P at temperature of 95 °C. The reaction time is 6.0 hours. The yield is 60 %.

Uses of 2-Bromostearic acid: it is used to produce other chemicals. For example, it is used to produce 2-(2-Hydroxy-ethylamino)-octadecanoic acid.

The reaction occurs with reagent 5 percent KOH, solvent Ethanol and other condition of heating. The yield is 78 %.

When you are dealing with this chemical, you should be very careful. This chemical is irritating to eyes, respiratory system, skin and may cause inflammation to the skin or other mucous membranes. Therefore, you should wear suitable protective clothing, gloves and eye/face protection. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1) SMILES: CCCCCCCCCCCCCCCCC(C(=O)O)Br
(2) InChI: InChI=1S/C18H35BrO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)
21/h17H,2-16H2,1H3,(H,20,21)
(3) InChIKey: KRBFFJIZAKABSA-UHFFFAOYSA-N