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| CAS No.: | 454-67-1 |
|---|---|
| Name: | 3-Amino-5-fluorobenzotrifluoride |
| Article Data: | 2 |
| Molecular Structure: | |
|
|
|
| Formula: | C7H5F4N |
| Molecular Weight: | 179.117 |
| Synonyms: | (3-Fluoro-5-trifluoromethylphenyl)amine;3-Fluoro-5-trifluoromethylaniline; |
| Density: | 1.383 g/cm3 |
| Melting Point: | 146-148 |
| Boiling Point: | 186.8 °C at 760 mmHg |
| Flash Point: | 75.7 °C |
| Appearance: | clear, colorless liquid |
| Hazard Symbols: |
 Xi,  Xn
|
| Risk Codes: | 20/21/22-36/37/38 |
| Safety: | 26-36/37/39 |
| PSA: | 26.02000 |
| LogP: | 3.00790 |
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Specification
The 3-Amino-5-fluorobenzotrifluoride, with its CAS registry number 454-67-1, has the IUPAC name of 3-fluoro-5-(trifluoromethyl)aniline. With the chemical formula of C7H5F4N, it is a kind of clear, colorless liquid chemical.
The physical properties of this chemical are as below: (1)ACD/LogP: 2.68; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.68; (4)ACD/LogD (pH 7.4): 2.68; (5)ACD/BCF (pH 5.5): 64.13; (6)ACD/BCF (pH 7.4): 64.17; (7)ACD/KOC (pH 5.5): 683.92; (8)ACD/KOC (pH 7.4): 684.41; (9)#H bond acceptors: 1; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 3.24; (13)Index of Refraction: 1.46; (14)Molar Refractivity: 35.46 cm3; (15)Molar Volume: 129.4 cm3; (16)Polarizability: 14.05×10-24 cm3; (17)Surface Tension: 27.8 dyne/cm; (18)Density: 1.383 g/cm3; (19)Flash Point: 75.7 °C; (20)Enthalpy of Vaporization: 42.3 kJ/mol; (21)Boiling Point: 186.8 °C at 760 mmHg; (22)Vapour Pressure: 0.651 mmHg at 25°C; (23)Exact Mass: 179.035812; (24)MonoIsotopic Mass: 179.035812; (25)Topological Polar Surface Area: 26; (26)Heavy Atom Count: 12; (27)Complexity: 156.
When you are dealing with this chemical, you should be cautious. For one thing, it is irritant which may cause inflammation to the skin or other mucous membranes. And this chemical is irritating to eyes, respiratory system and skin. For another thing, it is harmful which may cause damage to health. If by inhalation, in contact with skin and if swallowed, it will be dangerous to our body. Therefore, you should wear suitable protective clothing, gloves and eye/face protection. And if in case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
Additionally, you could convert the following datas into the molecular structure:
(1)Canonical SMILES: C1=C(C=C(C=C1N)F)C(F)(F)F
(2)InChI: InChI=1S/C7H5F4N/c8-5-1-4(7(9,10)11)2-6(12)3-5/h1-3H,12H2
(3)InChIKey: WQKQODZOQAFYPR-UHFFFAOYSA-N