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| CAS No.: | 22459-81-0 |
|---|---|
| Name: | 4-BROMO-3-CHLOROACETANILIDE |
| Article Data: | 9 |
| Molecular Structure: | |
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| Formula: | C8H7BrClNO |
| Molecular Weight: | 248.507 |
| Synonyms: | N-Acetyl 4-bromo-3-chloroaniline; |
| Density: | 1.649 g/cm3 |
| Melting Point: | 125 °C |
| Boiling Point: | 382.3 °C at 760 mmHg |
| Flash Point: | 185 °C |
| Appearance: | off-white Solid |
| Hazard Symbols: | Xn |
| Risk Codes: | 36/37/38 |
| Safety: | 26-37/39 |
| PSA: | 29.10000 |
| LogP: | 3.13390 |
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Specification
The Acetamide,N-(4-bromo-3-chlorophenyl)-, with the CAS registry number of 22459-81-0, is also known as N-Acetyl 4-bromo-3-chloroaniline. It belongs to the product categories of Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts; Anilines, Amides & Amines; Bromine Compounds; Chlorine Compounds. This chemical's molecular formula is C8H7BrClNO and molecular weight is 248.5. What's more, its IUPAC name is N-(4-Bromo-3-chlorophenyl)acetamide. In addition, it must be stored in airtight containers and placed in a dry, cool place.
Physical properties about the Acetamide,N-(4-bromo-3-chlorophenyl)- are: (1)ACD/LogP: 2.92; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.92; (4)ACD/LogD (pH 7.4): 2.92; (5)ACD/BCF (pH 5.5): 98.07; (6)ACD/BCF (pH 7.4): 98.07; (7)ACD/KOC (pH 7.4): 927.15; (8)#H bond acceptors: 2; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 1; (11)Polar Surface Area: 20.31 Å2; (12)Index of Refraction: 1.622; (13)Molar Refractivity: 53.1 cm3; (14)Molar Volume: 150.6 cm3; (15)Surface Tension: 48.4 dyne/cm; (16)Density: 1.649 g/cm3; (17)Flash Point: 185 °C; (18)Enthalpy of Vaporization: 63.07 kJ/mol; (19)Boiling Point: 382.3 °C at 760 mmHg; (20)Vapour Pressure: 4.76E-06 mmHg at 25 °C.
Preparation: this chemical is prepared by Acetic acid-(3-chloro-anilide). The reaction needs reagent N-Bromosuccinimide and solvent CCl4. The reaction time is 40 min. The yield is about 80 %.
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Uses: it is used to produce other chemicals. For example, it is used to produce N-Ethyl-4-bromo-3-chloroaniline. This reaction needs reagent Zr(BH4)4. Meanwhile, it needs solvent Tetrahydrofuran. The reaction time is 2 h with reaction temperature of 25 °C. The yield is about 90 %.
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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 and eye/face protection.
You can still convert the following datas into molecular structure:
(1) SMILES: Clc1cc(NC(=O)C)ccc1Br
(2) InChI: InChI=1/C8H7BrClNO/c1-5(12)11-6-2-3-7(9)8(10)4-6/h2-4H,1H3,(H,11,12)
(3) InChIKey: BVADKOYGDKTWMU-UHFFFAOYAA