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| CAS No.: | 147021-89-4 |
|---|---|
| Name: | 4-Bromo-3-nitrobenzene-1,2-diamine |
| Molecular Structure: | |
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| Formula: | C6H6BrN3O2 |
| Molecular Weight: | 232.037 |
| Synonyms: | 4-Bromo-3-nitrobenzene-1,2-diamine |
| Density: | 1.901 g/cm3 |
| Boiling Point: | 352.4 °C at 760mmHg |
| Flash Point: | 166.9 °C |
| PSA: | 97.86000 |
| LogP: | 3.20730 |
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Specification
This chemical is called 1,2-Benzenediamine,4-bromo-3-nitro-, and its IUPAC name is 4-bromo-3-nitrobenzene-1,2-diamine. With the molecular formula of C6H6BrN3O2, its molecular weight is 232.034740. The CAS registry number of this chemical is 147021-89-4.
Other characteristics of the 1,2-Benzenediamine,4-bromo-3-nitro- can be summarised as followings: (1)ACD/LogP: 2.96; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.96; (4)ACD/LogD (pH 7.4): 2.96; (5)#H bond acceptors: 5; (6)#H bond donors: 4; (7)#Freely Rotating Bonds: 3; (8)Polar Surface Area: 97.86 Å2; (9)Index of Refraction: 1.735; (10)Molar Refractivity: 48.96 cm3; (11)Molar Volume: 122 cm3; (12)Polarizability: 19.4×10-24cm3; (13)Surface Tension: 79.9 dyne/cm; (14)Density: 1.901 g/cm3; (15)Flash Point: 166.9 °C; (16)Enthalpy of Vaporization: 59.72 kJ/mol; (17)Boiling Point: 352.4 °C at 760 mmHg; (18)Vapour Pressure: 3.86E-05 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: c1cc(c(c(c1N)N)[N+](=O)[O-])Br
2.InChI: InChI=1/C6H6BrN3O2/c7-3-1-2-4(8)5(9)6(3)10(11)12/h1-2H,8-9H2
3.InChIKey: UJXICRJJECIZTR-UHFFFAOYAH