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| CAS No.: | 5391-30-0 |
|---|---|
| Name: | 1-(2-BROMOPHENYL)-2-THIOUREA |
| Article Data: | 15 |
| Molecular Structure: | |
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| Formula: | C7H7BrN2S |
| Molecular Weight: | 231.116 |
| Synonyms: | Thiourea,(2-bromophenyl)- (9CI);Urea, 1-(o-bromophenyl)-2-thio- (7CI,8CI);(2-Bromophenyl)thiourea;1-(2-Bromophenyl)thiourea; |
| Density: | 1.728 g/cm3 |
| Melting Point: | 125-129 °C(lit.) |
| Boiling Point: | 314.2 °C at 760 mmHg |
| Flash Point: | 143.8 °C |
| Hazard Symbols: |
 T
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| Risk Codes: | 25-38-43 |
| Safety: | 22-28-36/37/39-45 |
| Transport Information: | UN 2811 6 |
| PSA: | 70.14000 |
| LogP: | 2.87790 |
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Specification
The Thiourea,N-(2-bromophenyl)-, with the CAS registry number 5391-30-0, is also known as N-(2-Bromophenyl)thiourea. It belongs to the product categories of Organic Building Blocks; Sulfur Compounds; Thioureas. This chemical's molecular formula is C7H7BrN2S and molecular weight is 231.11. Its IUPAC name is called (2-bromophenyl)thiourea.
Physical properties of Thiourea,N-(2-bromophenyl)-: (1)ACD/LogP: 1.42; (2)ACD/LogD (pH 5.5): 1.41; (3)ACD/LogD (pH 7.4): 1.41; (4)ACD/BCF (pH 5.5): 7; (5)ACD/BCF (pH 7.4): 7; (6)ACD/KOC (pH 5.5): 140.15; (7)ACD/KOC (pH 7.4): 140.14; (8)#H bond acceptors: 2; (9)#H bond donors: 3; (10)#Freely Rotating Bonds: 1; (11)Index of Refraction: 1.748; (12)Molar Refractivity: 54.37 cm3; (13)Molar Volume: 133.7 cm3; (14)Surface Tension: 73.9 dyne/cm; (15)Density: 1.728 g/cm3; (16)Flash Point: 143.8 °C; (17)Enthalpy of Vaporization: 55.53 kJ/mol; (18)Boiling Point: 314.2 °C at 760 mmHg; (19)Vapour Pressure: 0.000474 mmHg at 25°C.
Preparation: this chemical can be prepared by N-(2-Brom-phenyl)-N'-benzoyl-thioharnstoff. This reaction will need reagent 5percent aq. NaOH. The reaction time is 8 min with reaction temperature of 80 - 85 °C. The yield is about 89%.
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When you are using this chemical, please be cautious about it as the following:
This chemical that at low levels may cause damage to health. It is toxic if swallowed. In addition, it is irritating to skin. May cause sensitisation by skin contact. You should not breathe its dust. After contact with skin, you must wash immediately with plenty of ... (to be specified by the manufacturer). Whenever you will contact it, please wear suitable protective clothing, gloves and eye/face protection. In case of accident or if you feel unwell seek medical advice immediately (show the label where possible).
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC=C(C(=C1)NC(=S)N)Br
(2)InChI: InChI=1S/C7H7BrN2S/c8-5-3-1-2-4-6(5)10-7(9)11/h1-4H,(H3,9,10,11)
(3)InChIKey: QIGMVYSPXPXCPN-UHFFFAOYSA-N