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Thiourea,N-(3-bromophenyl)-

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Name

Thiourea,N-(3-bromophenyl)-

EINECS N/A
CAS No. 21327-14-0 Density 1.728 g/cm3
PSA 70.14000 LogP 2.87790
Solubility N/A Melting Point 150 °C
Formula C7H7BrN2S Boiling Point 314.7 °C at 760 mmHg
Molecular Weight 231.116 Flash Point 144.1 °C
Transport Information N/A Appearance N/A
Safety 26-36/37/39 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 21327-14-0 (1-(3-BROMOPHENYL)-2-THIOUREA) Hazard Symbols N/A
Synonyms

1-(3-Bromophenyl)-2-Thiourea;

Article Data 17

Thiourea,N-(3-bromophenyl)- Specification

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 %.

The Thiourea,N-(3-bromophenyl)- can react with N-(4-bromo-3-oxo-butyl)-phthalimide to get 2-{2-[2-(3-Bromo-phenylamino)-thiazol-4-yl]-ethyl}-isoindole-1,3-dione

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

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