METHYL 7-BROMOHEPTANOATE

The Methyl 7-bromoheptanoate with the CAS registry number 54049-24-0 is also called Heptanoic acid,7-bromo-, methyl ester. The IUPAC name is methyl 7-bromoheptanoate. In addition, the molecular formula is C₈H₁₅BrO₂ and the molecular weight is 223.1075. It should be stored in dry and cool environment.

The properties of this chemical are: (1)ACD/LogP: 2.70; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.69; (4)ACD/LogD (pH 7.4): 2.69; (5)ACD/BCF (pH 5.5): 65.79; (6)ACD/BCF (pH 7.4): 65.79; (7)ACD/KOC (pH 5.5): 696.75; (8)ACD/KOC (pH 7.4): 696.75; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 26.3 Å²; (13)Index of Refraction: 1.46; (14)Molar Refractivity: 48.61 cm³; (15)Molar Volume: 177.2 cm³; (16)Polarizability: 19.27 ×10^-24cm³; (17)Surface Tension: 33.7 dyne/cm; (18)Density: 1.258 g/cm³; (19)Flash Point: 118.2 °C; (20)Enthalpy of Vaporization: 46.58 kJ/mol; (21)Boiling Point: 229.2 °C at 760 mmHg; (22)Vapour Pressure: 0.0703 mmHg at 25°C.

Preparation of Methyl 7-bromoheptanoate: it can be prepared by methanol and 7-bromo-heptanenitrile. This reaction needs reagent sulfuric acid. The reaction time is 40 hours by heating and the yield is 66%. The reaction is Esterification.

Uses of Methyl 7-bromoheptanoate: it can react with benzenethiol to get 7-phenylsulfanyl-heptanoic acid methyl ester. This reaction needs reagent 1,8-Diazabicyclo<5.4.0>undec-7-ene (DBU) and solvent benzene. The reaction time is 2 hours at ambient temperature. The yield is 91%.

You can still convert the following datas into molecular structure:
(1)SMILES: BrCCCCCCC(=O)OC
(2)InChI: InChI=1/C8H15BrO2/c1-11-8(10)6-4-2-3-5-7-9/h2-7H2,1H3
(3)InChIKey: BXRLUWIDTDLHQE-UHFFFAOYAE