METHYL 2-BROMOOCTANOATE

The Octanoicacid, 2-bromo-, methyl ester, with the CAS registry number 5445-22-7, is also known as NSC21981. Its EINECS registry number is 226-644-4. This chemical's molecular formula is C₉H₁₇BrO₂ and molecular weight is 237.13. Its IUPAC name is called methyl 2-bromooctanoate.

Physical properties of Octanoicacid, 2-bromo-, methyl ester: (1)ACD/LogP: 3.84; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.84; (4)ACD/LogD (pH 7.4): 3.84; (5)ACD/BCF (pH 5.5): 490.02; (6)ACD/BCF (pH 7.4): 490.02; (7)ACD/KOC (pH 5.5): 2932.62; (8)ACD/KOC (pH 7.4): 2932.62; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 7; (12)Index of Refraction: 1.46; (13)Molar Refractivity: 53.21 cm³; (14)Molar Volume: 194.1 cm³; (15)Surface Tension: 32.7 dyne/cm; (16)Density: 1.221 g/cm³; (17)Flash Point: 101.9 °C; (18)Enthalpy of Vaporization: 46.43 kJ/mol; (19)Boiling Point: 227.7 °C at 760 mmHg; (20)Vapour Pressure: 0.0763 mmHg at 25°C.

Preparation: this chemical can be prepared by methanol and 2-bromo-octanoic acid. This reaction will need reagent 1,2-dichloro-ethane, sulfuric acid.

Uses of Octanoicacid, 2-bromo-, methyl ester: it can be used to produce a-Keto-caprylsaeuremethylester by heating. This reaction will need reagent 4-dimethylaminopyridine N-oxide (DMAP N-oxide) and solvent acetonitrile with reaction time of 35 min. The yield is about 85%.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCCCCCC(C(=O)OC)Br
(2)InChI: InChI=1S/C9H17BrO2/c1-3-4-5-6-7-8(10)9(11)12-2/h8H,3-7H2,1-2H3
(3)InChIKey: RCMQQTUVWBXJQS-UHFFFAOYSA-N