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| CAS No.: | 57946-63-1 |
|---|---|
| Name: | 4-Amino-3-bromobenzotrifluoride |
| Article Data: | 14 |
| Molecular Structure: | |
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|
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| Formula: | C7H5BrF3N |
| Molecular Weight: | 240.023 |
| Synonyms: | 2-Bromo-4-trifluoromethylaniline;2-Bromo-4-trifluoromethylphenylamine;3-Bromo-4-aminobenzotrifluoride;4-Amino-3-bromobenzotrifluoride; |
| EINECS: | 261-035-7 |
| Density: | 1.697 g/cm3 |
| Melting Point: | 26-28 °C |
| Boiling Point: | 219.7 °C at 760 mmHg |
| Flash Point: | 86.7 °C |
| Appearance: | white crystals |
| Hazard Symbols: |
 Xn, Xi
|
| Risk Codes: | 36/37/38-20/21/22 |
| Safety: | 26-36/37/39 |
| Transport Information: | UN 2810 |
| PSA: | 26.02000 |
| LogP: | 3.63130 |
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Specification
The 4-Amino-3-bromobenzotrifluoride, with the CAS registry number 57946-63-1, is also known as Benzenamine, 2-bromo-4-(trifluoromethyl)-. It belongs to the product categories of Aromatic Halides (Substituted); Aniline; Benzotrifluoride Series; Amines; C7; Nitrogen Compounds. Its EINECS registry number is 261-035-7. This chemical's molecular formula is C7H5BrF3N and molecular weight is 240.02. What's more, both its IUPAC name and systematic name are the same which is called 2-Bromo-4-(trifluoromethyl)aniline. It should be kept in a cold and aeration-drying place.
Physical properties about 4-Amino-3-bromobenzotrifluoride are: (1)ACD/LogP: 3.272; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.27; (4)ACD/LogD (pH 7.4): 3.27; (5)ACD/BCF (pH 5.5): 180.74; (6)ACD/BCF (pH 7.4): 180.74; (7)ACD/KOC (pH 5.5): 1436.15; (8)ACD/KOC (pH 7.4): 1436.17; (9)#H bond acceptors: 1; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 26.02 Å2; (13)Index of Refraction: 1.522; (14)Molar Refractivity: 43.159 cm3; (15)Molar Volume: 141.409 cm3; (16) Polarizability: 17.11×10-24cm3; (17)Surface Tension: 33.740 dyne/cm; (18)Density: 1.697 g/cm3; (19)Flash Point: 86.672 °C; (20)Enthalpy of Vaporization: 45.611 kJ/mol; (21)Boiling Point: 219.7 °C at 760 mmHg; (22)Vapour Pressure: 0.118 mmHg at 25 °C.
When you are dealing with this chemical, you should be very careful. This chemical may cause damage to health and may cause inflammation to the skin or other mucous membranes. It is harmful by inhalation, in contact with skin and if swallowed. And it is irritating to eyes, respiratory system and skin. Therefore, you should wear suitable protective clothing, gloves and eye/face protection. In case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1) SMILES: Brc1cc(ccc1N)C(F)(F)F
(2) InChI: InChI=1S/C7H5BrF3N/c8-5-3-4(7(9,10)11)1-2-6(5)12/h1-3H,12H2
(3) InChIKey: QKRJIXSZTKOFTD-UHFFFAOYSA-N