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| CAS No.: | 16588-26-4 |
|---|---|
| Name: | 3-BROMO-4-CHLORONITROBENZENE |
| Molecular Structure: | |
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| Formula: | C6H3BrClNO2 |
| Molecular Weight: | 236.452 |
| Synonyms: | 1-Bromo-2-chloro-5-nitrobenzene;1-Chloro-2-bromo-4-nitrobenzene;2-Bromo-1-chloro-4-nitrobenzene;2-Bromo-4-nitrochlorobenzene;3-Bromo-4-chloro-1-nitrobenzene;3-Bromo-4-chloronitrobenzene; |
| Density: | 1.827 g/cm3 |
| Melting Point: | 58 °C |
| Boiling Point: | 287.239 °C at 760 mmHg |
| Flash Point: | 127.518 °C |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 20/21/22-36/37/38 |
| Safety: | 26-36/37/39 |
| PSA: | 45.82000 |
| LogP: | 3.53390 |
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Specification
This chemical is called Benzene, 2-bromo-1-chloro-4-nitro-, and its systematic name is 2-bromo-1-chloro-4-nitrobenzene. With the molecular formula of C6H3BrClNO2, its molecular weight is 236.45. The CAS registry number of this chemical is 16588-26-4. Additionally, its product category is Miscellaneous.
Other characteristics of the Benzene, 2-bromo-1-chloro-4-nitro- can be summarised as followings: (1)ACD/LogP: 3.09; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.09; (4)ACD/LogD (pH 7.4): 3.09; (5)ACD/BCF (pH 5.5): 130.21; (6)ACD/BCF (pH 7.4): 130.21; (7)ACD/KOC (pH 5.5): 1135.73; (8)ACD/KOC (pH 7.4): 1135.73; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 45.82 Å2; (13)Index of Refraction: 1.618; (14)Molar Refractivity: 45.38 cm3; (15)Molar Volume: 129.4 cm3; (16)Polarizability: 17.99×10-24cm3; (17)Surface Tension: 52.9 dyne/cm; (18)Density: 1.827 g/cm3; (19)Flash Point: 127.5 °C; (20)Enthalpy of Vaporization: 50.53 kJ/mol; (21)Boiling Point: 287.2 °C at 760 mmHg; (22)Vapour Pressure: 0.00434 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following: This chemical is irritating to eyes, respiratory system and skin. You should wear suitable protective clothing if you use it. In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
1.SMILES: Clc1ccc([N+]([O-])=O)cc1Br
2.InChI: InChI=1/C6H3BrClNO2/c7-5-3-4(9(10)11)1-2-6(5)8/h1-3H
3.InChIKey: CGTVUAQWGSZCFH-UHFFFAOYAE