4-BROMO-2-FLUOROBENZYL CYANIDE

The Benzeneacetonitrile,4-bromo-2-fluoro-, with its CAS registry number 114897-91-5, has the IUPAC name of 2-(4-bromo-2-fluorophenyl)acetonitrile. Besides, this chemical has the molecular foumula of C₈H₅BrFN and the molecular weight of 214.03. In addition, this chemical is a kind of white to beige crystalline powder. When store it, you should keep it sealed in the dry and well-ventilated place, and this chemical will not decompose if follow the using and storage specifications.

The characteristics of Benzeneacetonitrile,4-bromo-2-fluoro- are as follows: (1)ACD/LogP: 2.26; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 1; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 1; (6)Polar Surface Area: 23.79 Ų; (7)Index of Refraction: 1.551; (8)Molar Refractivity: 43.39 cm³; (9)Molar Volume: 136 cm³; (10)Polarizability: 17.2×10^-24cm³; (11)Surface Tension: 43.7 dyne/cm; (12)Density: 1.573 g/cm³; (13)Flash Point: 123.8 °C; (14)Enthalpy of Vaporization: 51.99 kJ/mol; (15)Boiling Point: 281.2 °C at 760 mmHg; (16)Vapour Pressure: 0.00362 mmHg at 25°C; (17)Exact Mass: 212.95894; (18)MonoIsotopic Mass: 212.95894; (19)Topological Polar Surface Area: 23.8; (20)Heavy Atom Count: 11; (21)Complexity: 174; (22)Covalently-Bonded Unit Count: 1; (23)Feature 3D Acceptor Count: 1; (24)Feature 3D Hydrophobe Count: 1; (25)Feature 3D Ring Count: 1.

When you are using this chemical, you should be careful. For being irritating to eyes, respiratory system and skin, this chemical may cause damage to health. And if by inhalation, in contact with skin and if swallowed, it is very harmful. Therefore, you should wear suitable protective clothing, gloves and eye/face protection, and if in case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

What's more, the following datas could be converted into the molecular structure:
(1)Canonical SMILES: C1=CC(=C(C=C1Br)F)CC#N
(2)InChI: InChI=1S/C8H5BrFN/c9-7-2-1-6(3-4-11)8(10)5-7/h1-2,5H,3H2
(3)InChIKey: QLASQEZPJFNZQC-UHFFFAOYSA-N