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| CAS No.: | 2989-98-2 |
|---|---|
| Name: | 3-BROMOPHENYLUREA |
| Article Data: | 11 |
| Molecular Structure: | |
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| Formula: | C7H7BrN2O |
| Molecular Weight: | 215.049 |
| Synonyms: | 3-BROMOPHENYLUREA;BUTTPARK 120\07-55;3-Bromophenylurea,97%;1-(3-Bromophenyl)urea;3-Ureido-1-bromobenzene |
| EINECS: | -0 |
| Density: | 1.708 g/cm3 |
| Melting Point: | 166-168°C |
| Boiling Point: | 288.5 °C at 760 mmHg |
| Flash Point: | 128.3 °C |
| Safety: | 22-24/25 |
| PSA: | 55.12000 |
| LogP: | 2.71300 |
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Specification
The Urea,N-(3-bromophenyl)-, with CAS registry number 2989-98-2, has the systematic name of 1-(3-bromophenyl)urea. Besides this, it is also called 3-Bromophenylurea. And the chemical formula of this chemical is C7H7BrN2O. When use this chemical, do not breathe dust and avoid contact with skin and eyes.
Physical properties of Urea,N-(3-bromophenyl)-: (1)ACD/LogP: 2.08; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.08; (4)ACD/LogD (pH 7.4): 2.08; (5)ACD/BCF (pH 5.5): 22.43; (6)ACD/BCF (pH 7.4): 22.43; (7)ACD/KOC (pH 5.5): 322.49; (8)ACD/KOC (pH 7.4): 322.49; (9)#H bond acceptors: 3; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 23.55 Å2; (13)Index of Refraction: 1.671; (14)Molar Refractivity: 47.11 cm3; (15)Molar Volume: 125.8 cm3; (16)Polarizability: 18.67×10-24cm3; (17)Surface Tension: 60.3 dyne/cm; (18)Density: 1.708 g/cm3; (19)Flash Point: 128.3 °C; (20)Enthalpy of Vaporization: 52.77 kJ/mol; (21)Boiling Point: 288.5 °C at 760 mmHg; (22)Vapour Pressure: 0.00233 mmHg at 25°C.
Uses of Urea,N-(3-bromophenyl)-: it can be used to produce 3-bromo-benzenediazonium; nitrate. This reaction will need reagent tributyl phosphate-NO2. The reaction temperature is 10 - 15 ℃. The yield is about 88%.
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You can still convert the following datas into molecular structure:
(1)SMILES: Brc1cc(NC(=O)N)ccc1
(2)InChI: InChI=1/C7H7BrN2O/c8-5-2-1-3-6(4-5)10-7(9)11/h1-4H,(H3,9,10,11)
(3)InChIKey: DHMRSMNEKFDABI-UHFFFAOYAU
(4)Std. InChI: InChI=1S/C7H7BrN2O/c8-5-2-1-3-6(4-5)10-7(9)11/h1-4H,(H3,9,10,11)
(5)Std. InChIKey: DHMRSMNEKFDABI-UHFFFAOYSA-N