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| CAS No.: | 874-17-9 |
|---|---|
| Name: | 2,6-Dibromo-4-chloroaniline |
| Article Data: | 21 |
| Molecular Structure: | |
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| Formula: | C6H4Br2ClN |
| Molecular Weight: | 285.365 |
| Synonyms: | Aniline,2,6-dibromo-4-chloro- (6CI,7CI,8CI);2,6-Dibromo-4-chloroaniline;4-Chloro-2,6-dibromoaniline; |
| Density: | 2.097 g/cm3 |
| Melting Point: | 94-96 °C(lit.) |
| Boiling Point: | 297.4 °C at 760 mmHg |
| Flash Point: | 133.7 °C |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26 |
| PSA: | 26.02000 |
| LogP: | 4.02840 |
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Specification
The Benzenamine, 2,6-dibromo-4-chloro-, with the CAS registry number 874-17-9, has the systematic name and IUPAC name of 2,6-dibromo-4-chloroaniline. It belongs to the following product categories: Amines; blocks; Bromides; Anilines, Aromatic Amines and Nitro Compounds; Anilines, Amides & Amines; Bromine Compounds; Chlorine Compounds. And the molecular formula of the chemical is C6H4Br2ClN.
The characteristics of Benzenamine, 2,6-dibromo-4-chloro- are as followings: (1)ACD/LogP: 4.12; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.12; (4)ACD/LogD (pH 7.4): 4.12; (5)ACD/BCF (pH 5.5): 802.43; (6)ACD/BCF (pH 7.4): 802.43; (7)ACD/KOC (pH 5.5): 4174.2; (8)ACD/KOC (pH 7.4): 4174.21; (9)#H bond acceptors: 1; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 3.24 Å2; (13)Index of Refraction: 1.669; (14)Molar Refractivity: 50.76 cm3; (15)Molar Volume: 136 cm3; (16)Polarizability: 20.12×10-24cm3; (17)Surface Tension: 54.7 dyne/cm; (18)Density: 2.097 g/cm3; (19)Flash Point: 133.7 °C; (20)Enthalpy of Vaporization: 53.73 kJ/mol; (21)Boiling Point: 297.4 °C at 760 mmHg; (22)Vapour Pressure: 0.00135 mmHg at 25°C.
Preparation of Benzenamine, 2,6-dibromo-4-chloro-: This chemical can be prepared by 4-chloro-aniline. The reaction will need reagent NBS, and the reaction time is 0.3 minutes with temperature of 15°C, and the yield is about 45%.
Uses of Benzenamine, 2,6-dibromo-4-chloro-: It can react with phenylboronic acid to produce 4-chloro-2,6-diphenylaniline. This reaction will need reagent Pd(PPh3)4 and Na2CO3, and the menstruum benzene, ethanol and H2O. The reaction time is 14 hours with heating, and the yield is about 73%.
You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Brc1cc(Cl)cc(Br)c1N
(2)InChI: InChI=1/C6H4Br2ClN/c7-4-1-3(9)2-5(8)6(4)10/h1-2H,10H2
(3)InChIKey: XEYLQXUJSOJWJV-UHFFFAOYAO