3-Bromophenylacetonitrile

The Benzeneacetonitrile,3-bromo-, with the CAS registry number 31938-07-5, is also known as 3-Bromophenylacetonitrile. It belongs to the product categories of Aromatic Nitriles; Nitrile; Miscellaneous. Its EINECS number is 250-867-6. This chemical's molecular formula is C₈H₆BrN and formula weight is 196.04. What's more, its IUPAC name is called 2-(3-bromophenyl)acetonitrile.

Physical properties of Benzeneacetonitrile,3-bromo- are: (1)ACD/LogP: 2.22; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.22; (4)ACD/LogD (pH 7.4): 2.22; (5)ACD/BCF (pH 5.5): 28.69; (6)ACD/BCF (pH 7.4): 28.69; (7)ACD/KOC (pH 5.5): 384.65; (8)ACD/KOC (pH 7.4): 384.65; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 23.79 Å²; (13)Index of Refraction: 1.572; (14)Molar Refractivity: 43.4 cm³; (15)Molar Volume: 131.8 cm³; (16)Surface Tension: 45.6 dyne/cm; (17) Density: 1.487 g/cm³; (18)Flash Point: 126.9 °C; (19)Enthalpy of Vaporization: 52.53 kJ/mol; (20)Boiling Point: 286.2 °C at 760 mmHg; (21)Vapour Pressure: 0.00268 mmHg at 25°C.

Use of Benzeneacetonitrile,3-bromo-: it can be used to produce 2-amino-3-(3-bromo-phenyl)-thiochromen-4-one by heating. It will need reagent sodium tert-butoxide and solvent pyridine with reaction time of 3 hours. The yield is about 96%.

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. It is irritating to eyes, respiratory system and skin. When using it, you should wear suitable protective clothing, gloves and eye/face protection. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. You should wear suitable protective clothing.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC(=CC(=C1)Br)CC#N
(2)InChI: InChI=1S/C8H6BrN/c9-8-3-1-2-7(6-8)4-5-10/h1-3,6H,4H2
(3)InChIKey: UUZYFBXKWIQKTF-UHFFFAOYSA-N