4-METHYLPHENETHYL BROMIDE 97

The IUPAC name of 4-Methylphenethyl bromide is 1-(2-bromoethyl)-4-methylbenzene. With the CAS registry number 6529-51-7, it is also named as Benzene,1-(2-bromoethyl)-4-methyl-. In addition, its molecular formula is C₉H₁₁Br and molecular weight is 199.09.

The other characteristics of 4-Methylphenethyl bromide can be summarized as: (1)ACD/LogP: 3.55; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.55; (4)ACD/LogD (pH 7.4): 3.55; (5)ACD/BCF (pH 5.5): 293.3; (6)ACD/BCF (pH 7.4): 293.3; (7)ACD/KOC (pH 5.5): 2031.01; (8)ACD/KOC (pH 7.4): 2031.01; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 0 Å²; (13)Index of Refraction: 1.55; (14)Molar Refractivity: 48.35 cm³; (15)Molar Volume: 151.7 cm³; (16)Polarizability: 19.17×10^-24cm³; (17)Surface Tension: 36.7 dyne/cm; (18)Density: 1.312 g/cm³; (19)Flash Point: 94.8 °C; (20)Enthalpy of Vaporization: 44.37 kJ/mol; (21)Boiling Point: 226 °C at 760 mmHg; (22)Vapour Pressure: 0.126 mmHg at 25 °C.

When you are using this chemical, please be cautious about it as the following: it is harmful if swallowed. It also irritates to respiratory system and skin. In case of contact with eyes, please rinse immediately with plenty of water and seek medical advice. Moreover, it is risk of serious damage to the eyes. You should wear eye / face protection. Additionally, it is toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment. Please avoid release to the environment, and refer to special instructions / safety data sheets.

People can use the following data to convert to the molecule structure.
(1)SMILES: BrCCc1ccc(cc1)C
(2)InChI: InChI=1/C9H11Br/c1-8-2-4-9(5-3-8)6-7-10/h2-5H,6-7H2,1H3
(3)InChIKey: IAZCKSJRRRXZEY-UHFFFAOYAC
(4)Std. InChI: InChI=1S/C9H11Br/c1-8-2-4-9(5-3-8)6-7-10/h2-5H,6-7H2,1H3 
(5)Std. InChIKey: IAZCKSJRRRXZEY-UHFFFAOYSA-N