3-Bromo-4-isopropoxybenzoic acid (213598-20-0)

The CAS register number of 3-Bromo-4-isopropoxybenzoic acid is 213598-20-0. It also can be called as benzoic acid, 3-bromo-4-(1-methylethoxy)- and the systematic name about this chemical is 3-bromo-4-propan-2-yloxybenzoic acid. Its molecular formula is C₁₀H₁₁BrO₃ and molecular weight is 259.09654.

Physical properties about 3-Bromo-4-isopropoxybenzoic acid are: (1)ACD/LogP: 3.64; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 1; (5)ACD/BCF (pH 5.5): 14; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 100; (8)ACD/KOC (pH 7.4): 3; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 46.53Ų; (13)Index of Refraction: 1.56; (14)Molar Refractivity: 56.776 cm³; (15)Molar Volume: 175.54 cm³; (16)Surface Tension: 44.553 dyne/cm; (17)Density: 1.476 g/cm³; (18)Flash Point: 160.612 °C; (19)Enthalpy of Vaporization: 61.812 kJ/mol; (20)Boiling Point: 341.96 °C at 760 mmHg; (21)Vapour Pressure: 0 mmHg at 25°C.

People can use the following data to convert to the molecule structure.
1.SMILES: Brc1cc(ccc1OC(C)C)C(O)=O
2.InChI: InChI=1/C10H11BrO3/c1-6(2)14-9-4-3-7(10(12)13)5-8(9)11/h3-6H,1-2H3,(H,12,13)
3.InChIKey: NRSJYUSYBNFGAK-UHFFFAOYAJ
4.Std. InChI: InChI=1S/C10H11BrO3/c1-6(2)14-9-4-3-7(10(12)13)5-8(9)11/h3-6H,1-2H3,(H,12,13)