4-Bromobenzoylacetonitrile

The Benzenepropanenitrile,4-bromo-beta-oxo-, with the CAS registry number 4592-94-3, is also known as (4-Bromobenzoyl)acetonitrile. This chemical's molecular formula is C₉H₆BrNO and molecular weight is  224.05. What's more, its IUPAC name is called 3-(4-bromophenyl)-3-oxopropanenitrile.

Physical properties of Benzenepropanenitrile,4-bromo-beta-oxo-: (1)ACD/LogP: 1.74; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): ; (4) ACD/LogD (pH 7.4): ; (5)ACD/BCF (pH 5.5): ; (6) ACD/BCF (pH 7.4): ; (7)ACD/KOC (pH 5.5): ; (8)ACD/KOC (pH 7.4): ; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 40.86 Å²; (13)Index of Refraction: 1.573; (14)Molar Refractivity: 48.51 cm³; (15)Molar Volume: 147 cm³; (16)Polarizability: 19.23×10^-24cm³; (17)Surface Tension: 50 dyne/cm; (18)Density: 1.523 g/cm³; (19)Flash Point: 177.6 °C; (20)Enthalpy of Vaporization: 61.68 kJ/mol; (21)Boiling Point: 370 °C at 760 mmHg; (22)Vapour Pressure: 1.14E-05 mmHg at 25°C.

Preparation: this chemical can be prepared by 4-Bromo-benzoic acid ethyl ester. This reaction will need reagent acetonitrile, and various solvents. The reaction time is 1.0 hour with reaction temperature of 5 - 10 ℃ under ultrasonic irradiation. The yield is about 79%.

When you are using this chemical, please be cautious about it as the following:
The chemical may cause inflammation to the skin or other mucous membranes. It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES:O=C(c1ccc(Br)cc1)CC#N
(2)InChI:InChI=1/C9H6BrNO/c10-8-3-1-7(2-4-8)9(12)5-6-11/h1-4H,5H2
(3)InChIKey:HSNWUXWZCSDJPL-UHFFFAOYAF