3-BROMOTHIOPHENE-2-CARBONITRILE

The 2-Thiophenecarbonitrile,3-bromo- is an organic compound with the formula C₅H₂BrNS. The systematic name of this chemical is 3-Bromothiophene-2-carbonitrile. With the CAS registry number 18791-98-5, it is also named as 3-Bromo-2-cyanothiophene. Besides, its molecular weight is 188.05.

The physical properties of 2-Thiophenecarbonitrile,3-bromo- are: (1)ACD/LogP: 1.79; (2)ACD/LogD (pH 5.5): 1.79; (3)ACD/LogD (pH 7.4): 1.79; (4)ACD/BCF (pH 5.5): 13.59; (5)ACD/BCF (pH 7.4): 13.59; (6)ACD/KOC (pH 5.5): 225.3; (7)ACD/KOC (pH 7.4): 225.3; (8)#H bond acceptors: 1; (9)Polar Surface Area: 52.03 Å²; (10)Index of Refraction: 1.641; (11)Molar Refractivity: 37.18 cm³; (12)Molar Volume: 102.9 cm³; (13)Polarizability: 14.74×10^-24 cm³; (14)Surface Tension: 62 dyne/cm; (15)Density: 1.82 g/cm³; (16)Flash Point: 127.3 °C; (17)Enthalpy of Vaporization: 52.59 kJ/mol; (18)Boiling Point: 286.8 °C at 760 mmHg; (19)Vapour Pressure: 0.00258 mmHg at 25 °C.

Uses of 2-Thiophenecarbonitrile,3-bromo-: it can be used to produce 3-Butylamino-thiophene-2-carbonitrile at temperature of 110 °C. This reaction is a kind of Substitution. It will need reagent Cs₂CO₃, catalysts Pd₂(dba)₃ and BINAP and solvent toluene with reaction time of 20 hours. The yield is about 89%.

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. When you are using it, do not breathe dust and wear suitable protective clothing and gloves.

You can still convert the following datas into molecular structure:
(1)SMILES: N#Cc1sccc1Br
(2)InChI: InChI=1/C5H2BrNS/c6-4-1-2-8-5(4)3-7/h1-2H
(3)InChIKey: RNIRKEQGYHHNSE-UHFFFAOYAF
(4)Std. InChI: InChI=1S/C5H2BrNS/c6-4-1-2-8-5(4)3-7/h1-2H
(5)Std. InChIKey: RNIRKEQGYHHNSE-UHFFFAOYSA-N