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| CAS No.: | 58458-10-9 |
|---|---|
| Name: | 2-bromo-3-(trifluoromethyl)aniline |
| Article Data: | 2 |
| Molecular Structure: | |
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| Formula: | C7H5BrF3N |
| Molecular Weight: | 240.023 |
| Synonyms: | 2-bromo-3-(trifluoromethyl)aniline;3-Amino-2-bromobenzotrifluoride;Einecs 261-261-6;2-BroMo-3-trifluoroMethyl-phenylaMine;2-Bromo-3-(trifluoromethyl)aniline, 2-Bromo-alpha,alpha,alpha-trifluoro-m-toluidine;3-AMino-2-broMobenzotrifluoride[2-BroMo-3-(trifluoroMethyl)aniline];2-broMo-3-(trifluoroMethyl)benzenaMine |
| EINECS: | 261-261-6 |
| Density: | 1.697 g/cm3 |
| Boiling Point: | 228.9 °C at 760 mmHg |
| Flash Point: | 92.2 °C |
| Hazard Symbols: |
 Xi
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| PSA: | 26.02000 |
| LogP: | 3.63130 |
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Specification
This chemical is called 3-Amino-2-bromobenzotrifluoride, and its systematic name is 2-Bromo-3-(trifluoromethyl)aniline. With the molecular formula of C7H5BrF3N, its molecular weight is 240.02. The CAS registry number of this chemical is 58458-10-9.
Other characteristics of the 3-Amino-2-bromobenzotrifluoride can be summarised as followings: (1)ACD/LogP: 3.54; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.53; (4)ACD/LogD (pH 7.4): 3.53; (5)ACD/BCF (pH 5.5): 286.08; (6)ACD/BCF (pH 7.4): 286.09; (7)ACD/KOC (pH 5.5): 1995.02; (8)ACD/KOC (pH 7.4): 1995.15; (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: 1.522; (14)Molar Refractivity: 43.15 cm3; (15)Molar Volume: 141.4 cm3; (16)Polarizability: 17.1×10-24cm3; (17)Surface Tension: 33.7 dyne/cm; (18)Density: 1.697 g/cm3; (19)Flash Point: 92.2 °C; (20)Enthalpy of Vaporization: 46.55 kJ/mol; (21)Boiling Point: 228.9 °C at 760 mmHg; (22)Vapour Pressure: 0.0716 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: Brc1c(cccc1N)C(F)(F)F
2.InChI: InChI=1/C7H5BrF3N/c8-6-4(7(9,10)11)2-1-3-5(6)12/h1-3H,12H2
3.InChIKey: XIUJCAJFRWDEKE-UHFFFAOYAJ