1-(3-BROMOPHENYL)-2-THIOUREA

The Thiourea,N-(3-bromophenyl)-, with the CAS registry number of 21327-14-0, is also known as 1-(3-Bromophenyl)-2-Thiourea. This chemical's molecular formula is C₇H₇BrN₂S and molecular weight is 231.11. What's more, its IUPAC name is (3-Bromophenyl)thiourea.

Physical properties about the Thiourea,N-(3-bromophenyl)- are: (1)ACD/LogP: 1.94; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.94; (4)ACD/LogD (pH 7.4): 1.94; (5)ACD/BCF (pH 5.5): 17.45; (6)ACD/BCF (pH 7.4): 17.45; (7)ACD/KOC (pH 5.5): 269.51; (8)ACD/KOC (pH 7.4): 269.5; (9)#H bond acceptors: 2; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 38.57 Å²; (13)Index of Refraction: 1.748; (14)Molar Refractivity: 54.37 cm³; (15)Molar Volume: 133.7 cm³; (16)Surface Tension: 73.9 dyne/cm; (17)Density: 1.728 g/cm³; (18)Flash Point: 144.1 °C; (19)Enthalpy of Vaporization: 55.59 kJ/mol; (20)Boiling Point: 314.7 °C at 760 mmHg; (21)Vapour Pressure: 0.000458 mmHg at 25 °C.

Uses: it is used to produce other chemicals. For example, it is used to produce 2-{2-[2-(3-Bromo-phenylamino)-thiazol-4-yl]-ethyl}-isoindole-1,3-dione. This reaction needs reagent HCl. Meanwhile, it needs solvent Propan-1-ol. The reaction time is 2 h. The yield is about 31 %.

When you are using this chemical, please be cautious about it as the following:
As a chemical, it is irritating to eyes, respiratory system and skin. If contact with eyes accidently, rinse immediately with plenty of water and seek medical advice. In addition, during using it, wear suitable protective clothing, gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1) SMILES: Brc1cc(NC(=S)N)ccc1
(2) InChI: InChI=1/C7H7BrN2S/c8-5-2-1-3-6(4-5)10-7(9)11/h1-4H,(H3,9,10,11)
(3) InChIKey: XBRVSIPVHYWULW-UHFFFAOYAR