5-Bromovaleronitrile

The 5-Bromovaleronitrile, with the CAS registry number 5414-21-1, is also known as Bromobutyl cyanide. It belongs to the product categories of C1 to C5; Cyanides/Nitriles; Nitrogen Compounds. Its EINECS registry number is 226-505-8. This chemical's molecular formula is C₅H₈BrN and molecular weight is 162.03. What's more, both its IUPAC name and systematic name are the same which is called 5-Bromopentanenitrile. It is clear colourless to light yellow liquid and it should be kept in a airtight, cold and dry place.

Physical properties about 5-Bromovaleronitrile are: (1)vACD/LogP: 1.22; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): 1.22; (4) ACD/LogD (pH 7.4): 1.22; (5) ACD/BCF (pH 5.5): 4.95; (6) ACD/BCF (pH 7.4): 4.95; (7) ACD/KOC (pH 5.5): 109.42; (8) ACD/KOC (pH 7.4): 109.42; (9) #H bond acceptors: 1; (10) #H bond donors: 0; (11) #Freely Rotating Bonds: 3; (12) Polar Surface Area: 23.79 Å²; (13) Index of Refraction: 1.47; (14) Molar Refractivity: 32.85 cm³; (15) Molar Volume: 117.6 cm³; (16) Surface Tension: 37.7 dyne/cm; (17) Density: 1.377 g/cm³; (18) Flash Point: 99.5 °C; (19) Enthalpy of Vaporization: 47.78 kJ/mol; (20) Boiling Point: 240.9 °C at 760 mmHg; (21) Vapour Pressure: 0.037 mmHg at 25 °C.

Preparation of 5-Bromovaleronitrile: this chemical can be prepared by 1,4-Dibromo-butane with Hydrocyanic acid; sodium salt. This reaction needs solvent Dimethylformamide at temperature of 35 °C for 2 hours. The yield is 80 %.

Uses of 5-Bromovaleronitrile: it is used to produce other chemicals. For example, it is used to produce 5-Bromo-pentanoic acid. The reaction occurs with reagent aqueous Hydrobromic acid.

When you are dealing with this chemical, you should be very careful. This chemical may cause damage to health and may cause inflammation to the skin or other mucous membranes. It is irritating to eyes, respiratory system and skin. In addition, it is harmful by inhalation, in contact with skin and if swallowed. Therefore, you should wear suitable protective clothing. In case of contacting 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: BrCCCCC#N
(2) InChI: InChI=1/C5H8BrN/c6-4-2-1-3-5-7/h1-4H2
(3) InChIKey: NWWWGAKVHCSAEU-UHFFFAOYAM