5-BROMO-2-HYDROXYBENZONITRILE

The Benzonitrile,5-bromo-2-hydroxy- with the CAS number 40530-18-5 is also called 2-Hydroxy-5-bromobenzonitrile. Both the systematic name and IUPAC name are 5-bromo-2-hydroxybenzonitrile. Its molecular formula is C₇H₄BrNO. The EINECS registry number is 254-958-1. This chemical belongs to the following product categories: (1)Aromatic Nitriles; (2)Nitrile; (3)Bromine Compounds; (4)Nitriles; (5)Phenols; (6)C6 to C7; (7)Cyanides/Nitriles; (8)Nitrogen Compounds.

The properties of the Benzonitrile,5-bromo-2-hydroxy- are: (1)ACD/LogP: 2.33; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.3; (4)ACD/LogD (pH 7.4): 1.46; (5)ACD/BCF (pH 5.5): 32.1; (6)ACD/BCF (pH 7.4): 4.73; (7)ACD/KOC (pH 5.5): 407.8; (8)ACD/KOC (pH 7.4): 60.04; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 33.02 Å²; (13)Index of Refraction: 1.656; (14)Molar Refractivity: 40.57 cm³; (15)Molar Volume: 110.3 cm³; (16)Polarizability: 16.08×10^-24cm³; (17)Surface Tension: 69.9 dyne/cm; (18)Enthalpy of Vaporization: 54.26 kJ/mol; (19)Vapour Pressure: 0.00192 mmHg at 25°C.

Preparation: This chemical can be prepared by 5-chloro-2-hydroxy-benzonitrile. This reaction needs reagent aq. NaBr, H¹⁺. The reaction time is 15 min. The yield is 95%. This reaction needs photolysis. The type of this reaction is substitution.

While using this chemical, you should be very cautious. This chemical is harmful by inhalation, in contact with skin and if swallowed. It is not only irritating to skin, but also irritating to eyes and respiratory system. Therefore, you should take the following instructions. Firstly, you should wear suitable protective clothing, gloves and eye/face protection. Then 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: Brc1cc(C#N)c(O)cc1
(2)InChI: InChI=1/C7H4BrNO/c8-6-1-2-7(10)5(3-6)4-9/h1-3,10H
(3)InChIKey: PVCONXMDUZOPJH-UHFFFAOYAQ