3-Bromo-4-methylbenzonitrile

The IUPAC name of 3-Bromo-4-methylbenzonitrile is 3-bromo-4-methylbenzonitrile. With the CAS registry number 42872-74-2, it is also named as Benzonitrile,3-bromo-4-methyl-. The product's categories are Fluorobenzene; Miscellaneous; Bromine Compounds; Nitriles; C8 to C9; Cyanides / Nitriles; Nitrogen Compounds. Besides, it should be stored in seal, cool and dry place. In addition, its molecular formula is C₈H₆BrN and molecular weight is 196.04.

The other characteristics of 3-Bromo-4-methylbenzonitrile can be summarized as: (1)ACD/LogP: 3.03; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3; (4)ACD/LogD (pH 7.4): 3; (5)ACD/BCF (pH 5.5): 56; (6)ACD/BCF (pH 7.4): 56; (7)ACD/KOC (pH 5.5): 617; (8)ACD/KOC (pH 7.4): 617; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 23.79 Å²; (13)Index of Refraction: 1.591; (14)Molar Refractivity: 43.664 cm³; (15)Molar Volume: 129.248 cm³; (16)Polarizability: 17.31×10^-24cm³; (17)Surface Tension: 49.228 dyne/cm; (18)Density: 1.517 g/cm³; (19)Flash Point: 110.47 °C; (20)Melting Point: 41-45 °C; (21)Enthalpy of Vaporization: 49.668 kJ/mol; (22)Boiling Point: 259.05 °C at 760 mmHg; (23)Vapour Pressure: 0.013 mmHg at 25 °C.

When you are using this chemical, please be cautious about it as the following: it is harmful by inhalation, in contact with skin and if swallowed. You should wear suitable protective clothing.

People can use the following data to convert to the molecule structure.
(1)SMILES: Cc1ccc(C#N)cc1Br
(2)InChI: InChI=1/C8H6BrN/c1-6-2-3-7(5-10)4-8(6)9/h2-4H,1H3
(3)InChIKey: VXUMRYMTYKDWMO-UHFFFAOYAA
(4)Std. InChI: InChI=1S/C8H6BrN/c1-6-2-3-7(5-10)4-8(6)9/h2-4H,1H3
(5)Std. InChIKey: VXUMRYMTYKDWMO-UHFFFAOYSA-N