1-(5-Bromo-2-methoxy-phenyl)adamantane

The 2-(1-Adamantyl)-4-bromoanisole, with the CAS registry number 104224-63-7, is also known as 2-(Adamantan-1-yl)-4-bromophenyl methyl ether. It belongs to the product categories of Blocks; Bromides; APIs Intermediate; Adamantane Derivatives; Adapalene; Intermediates of Adapalene; API; Aromatics; Intermediates & Fine Chemicals; Metabolites & Impurities; Pharmaceuticals. This chemical's molecular formula is C₁₇H₂₁BrO and molecular weight is 321.25. What's more, both its IUPAC name and systematic name are the same which is called 1-(5-Bromo-2-methoxyphenyl)adamantane. When you are dealing with this chemical, you should be very careful. This chemical may cause inflammation to the skin or other mucous membranes.

Physical properties about 2-(1-Adamantyl)-4-bromoanisole are: (1)ACD/LogP: 7.474 (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 7.47; (4)ACD/LogD (pH 7.4): 7.47; (5)ACD/BCF (pH 5.5): 281821.80; (6)ACD/BCF (pH 7.4): 281821.80; (7)ACD/KOC (pH 5.5): 277118.80; (8)ACD/KOC (pH 7.4): 277118.80; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 9.23 Å²; (13)Index of Refraction: 1.594; (14)Molar Refractivity: 80.936 cm³; (15)Molar Volume: 238.577 cm³; (16)Polarizability: 32.086×10^-24 cm³; (17)Surface Tension: 46.051; (18)dyne/cm Density: 1.347 g/cm³; (19)Flash Point: 160.342 °C; (20)Enthalpy of Vaporization: 62.82 kJ/mol; (21)Boiling Point: 402.494 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: Brc1cc(c(OC)cc1)C24CC3CC(CC(C2)C3)C4
(2) InChI: InChI=1S/C17H21BrO/c1-19-16-3-2-14(18)7-15(16)17-8-11-4-12(9-17)6-13(5-11)10-17/h2-3,7,11-13H,4-6,8-10H2,1H3
(3) InChIKey: QQAMHHZQONQBFZ-UHFFFAOYSA-N