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potassium thioacyanate
4-bromoaniline hydrochloride
1-(4-bromophenyl)thiourea
Conditions | Yield |
---|---|
In tetrahydrofuran Addition; Heating; | 96% |
1-benzoyl-3-(4-bromophenyl)thiourea
1-(4-bromophenyl)thiourea
Conditions | Yield |
---|---|
With sodium hydroxide In water at 85℃; for 0.2h; | 87.5% |
With sodium hydroxide; water In ethanol for 1h; Heating / reflux; | 70% |
With sodium hydroxide; water for 0.5h; Heating / reflux; | 60% |
Conditions | Yield |
---|---|
With hydrogenchloride In water for 0.5h; | 76.5% |
Stage #1: ammonium thiocyanate; 4-bromo-aniline With hydrogenchloride In water for 1h; Heating; Stage #2: Heating; | 28.55% |
Conditions | Yield |
---|---|
With ammonium hydroxide In ethanol for 1h; Heating; | 74% |
Conditions | Yield |
---|---|
With ammonia | |
With ammonia In ethanol Yield given; | |
With ammonia; water In tetrahydrofuran at 20℃; for 0.166667h; |
1-benzoyl-3-(4-bromophenyl)thiourea
sodium methylate
A
benzoic acid methyl ester
B
1-(4-bromophenyl)thiourea
Conditions | Yield |
---|---|
In methanol at 25℃; Rate constant; 4-bromophenolate buffer; |
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1: acetone 2: NaOH View Scheme |
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1.1: acetone / 0.25 h / Heating 1.2: acetone / 0.5 h / Heating 2.1: aq. NaOH View Scheme |
ammonium thiocyanate
4-bromoaniline hydrochloride
1-(4-bromophenyl)thiourea
Conditions | Yield |
---|---|
Stage #1: 4-bromoaniline hydrochloride With hydrogenchloride In water for 0.5h; Reflux; Stage #2: ammonium thiocyanate In water at 20℃; for 4h; Reflux; |
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1: calcium carbonate / water; dichloromethane / 19.5 h / 0 - 25 °C 2: ammonia / tetrahydrofuran / 25 °C View Scheme | |
Multi-step reaction with 3 steps 1.1: acetone / 0.17 h / 20 °C 1.2: 20 °C 2.1: bis(trichloromethyl) carbonate / chloroform / 1 h 3.1: ammonium hydroxide / dichloromethane / 3 h / 0 °C View Scheme | |
Multi-step reaction with 2 steps 1: acetonitrile / 0.17 h / Milling; Green chemistry 2: ammonium chloride; sodium carbonate / neat (no solvent) / 1 h / Milling; Green chemistry View Scheme |
The Thiourea,N-(4-bromophenyl)-, with the CAS registry number 2646-30-2, has the systematic name of 1-(4-bromophenyl)thiourea. It belongs to the product category of Heterocycles. The molecular formula of the chemical is C7H7BrN2S, and its molecular weight is 231.1129.
The characteristics of Thiourea,N-(4-bromophenyl)- are as followings: (1)ACD/LogP: 1.90; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.9; (4)ACD/LogD (pH 7.4): 1.9; (5)ACD/BCF (pH 5.5): 16.27; (6)ACD/BCF (pH 7.4): 16.27; (7)ACD/KOC (pH 5.5): 256.34; (8)ACD/KOC (pH 7.4): 256.33; (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)Polarizability: 21.55×10-24cm3; (17)Surface Tension: 73.9 dyne/cm; (18)Density: 1.728 g/cm3; (19)Flash Point: 145.5 °C; (20)Enthalpy of Vaporization: 55.84 kJ/mol; (21)Boiling Point: 317 °C at 760 mmHg; (22)Vapour Pressure: 0.000395 mmHg at 25°C.
Uses of Thiourea,N-(4-bromophenyl)-: It can react with 2-bromo-1-(4-fluoro-2-methyl-phenyl)-ethanone to produce (4-bromo-phenyl)-[5-(4-fluoro-2-methyl-phenyl)-thiazol-2-yl]-amine. This reaction will need menstruum ethanol. The reaction time is 8 hours with heating, and the yield is about 60%.
You should be cautious while dealing with this chemical. It is toxic if swallowed. Therefore, you had better take the following instructions: Do not breathe dust; Wear suitable protective clothing and gloves, and if in case of accident or if you feel unwell, seek medical advice immediately (show label where possible).
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Brc1ccc(NC(=S)N)cc1
(2)InChI: InChI=1/C7H7BrN2S/c8-5-1-3-6(4-2-5)10-7(9)11/h1-4H,(H3,9,10,11)
(3)InChIKey: MRVQULNOKCOGHC-UHFFFAOYAE
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
rat | LDLo | oral | 50mg/kg (50mg/kg) | National Academy of Sciences, National Research Council, Chemical-Biological Coordination Center, Review. Vol. 5, Pg. 46, 1953 |