3-(2-Bromo-5-methoxyphenyl)propanoic acid

The systematic name of this chemical is 3-(2-Bromo-5-methoxyphenyl)propanoic acid, and its CAS registry number is 66192-02-7. In addition, the formula is C₁₀H₁₁BrO₃ and the molecular weight is 259.0965.

Physical properties about 3-(2-Bromo-5-methoxyphenyl)propanoic acid are: (1)ACD/LogP: 2.46; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 0; (5)ACD/BCF (pH 5.5): 9; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 88; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 46.53Ų; (13)Index of Refraction: 1.563; (14)Molar Refractivity: 56.368 cm³; (15)Molar Volume: 173.57 cm³; (16)Polarizability: 22.346×10^-24 cm³; (17)Surface Tension: 46.239 dyne/cm ; (18)Density: 1.493 g/cm³; (19)Flash Point: 178.845 °C; (20)Enthalpy of Vaporization: 65.325 kJ/mol; (21)Boiling Point: 372.108 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

Preparation of 3-(2-Bromo-5-methoxyphenyl)propanoic acid: it's prepared by 3-(3-Methoxy-phenyl)-propionic acid. The reaction needs bromine potassium and solvent CH₂Cl₂ at the temperature of 0 °C for 15 minutes. The yield is about 91%.

Uses of 3-(2-Bromo-5-methoxyphenyl)propanoic acid: it can produce 4-Bromo-7-methoxy-indan-1-one. The reaction occurs with reagent polyphosphoric acid at the temperature of 60 °C for 1 hour. The yield is 66%.

You can still convert the following datas into molecular structure:
1. SMILES: rc1ccc(OC)cc1CCC(=O)O
2. InChI: ChI=1/C10H11BrO3/c1-14-8-3-4-9(11)7(6-8)2-5-10(12)13/h3-4,6H,2,5H2,1H3,(H,12,13)
3. InChIKey: RQBOENPLKPYNI-UHFFFAOYAF
4. Std. InChI: nChI=1S/C10H11BrO3/c1-14-8-3-4-9(11)7(6-8)2-5-10(12)13/h3-4,6H,2,5H2,1H3,(H,12,13)
5. Std. InChIKey: RQBOENPLKPYNI-UHFFFAOYSA-N