Benzene,1-bromo-4-(2,2-diethoxyethoxy)- (112598-18-2)

The 4-Bromophenoxyacetaldehyde diethylacetal with the CAS number 112598-18-2 is also called Benzene,1-bromo-4-(2,2-diethoxyethoxy)-. The systematic name is 1-bromo-4-(2,2-diethoxyethoxy)benzene. Its molecular formula is C₁₂H₁₇BrO₃. This chemical is irritant. While using this chemical, you should be very cautious.

The properties of the 4-Bromophenoxyacetaldehyde diethylacetal are: (1)ACD/LogP: 4.03; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.03; (4)ACD/LogD (pH 7.4): 4.03; (5)ACD/BCF (pH 5.5): 678.81; (6)ACD/BCF (pH 7.4): 678.81; (7)ACD/KOC (pH 5.5): 3703.1; (8)ACD/KOC (pH 7.4): 3703.1; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 27.69 Å²; (13)Index of Refraction: 1.508; (14)Molar Refractivity: 67.23 cm³; (15)Molar Volume: 225.2 cm³; (16)Polarizability: 26.65×10^-24cm³; (17)Surface Tension: 35.5 dyne/cm; (18)Enthalpy of Vaporization: 56 kJ/mol; (19)Vapour Pressure: 0.000179 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Brc1ccc(OCC(OCC)OCC)cc1
(2)InChI: InChI=1/C12H17BrO3/c1-3-14-12(15-4-2)9-16-11-7-5-10(13)6-8-11/h5-8,12H,3-4,9H2,1-2H3
(3)InChIKey: QTHRIWLHZBCGOJ-UHFFFAOYAN