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CAS No.: | 39885-50-2 |
---|---|
Name: | 4-Amino-3-chlorobenzotrifluoride |
Article Data: | 12 |
Molecular Structure: | |
Formula: | C7H5ClF3N |
Molecular Weight: | 195.572 |
Synonyms: | 2-Chloro-4-trifluoromethylaniline;2-Chloro-4-trifluoromethylbenzenamine;2-Chloro-4-trifluoromethylphenylamine;3-Chloro-4-aminobenzotrifluoride;2-chloro-4-(trifluoromethyl)aniline;2-Chloro-4-(trifluoromethyl)aniline;Benzenamine, 2-chloro-4-(trifluoromethyl)-; |
EINECS: | 254-674-8 |
Density: | 1.425 g/cm3 |
Boiling Point: | 198.1 °C at 760 mmHg |
Flash Point: | 73.6 °C |
Appearance: | clear light yellow to yellow liquid after melting |
Hazard Symbols: | Xn |
Risk Codes: | 36/37/38-20/21/22 |
Safety: | 26-36/37/39-23 |
Transport Information: | UN 2810 |
PSA: | 26.02000 |
LogP: | 3.52220 |
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The 2-Chloro-4-(trifluoromethyl)aniline, with the CAS registry number 39885-50-2 and EINECS registry number 254-674-8, has the systematic name of 2-chloro-4-(trifluoromethyl)aniline. It is a kind of clear light yellow to yellow liquid after melting, and belongs to the product categories of Aromatic Halides (substituted) and Fluoro chemicals. The molecular formula of this chemical is C7H5ClF3N.
The physical properties of 2-Chloro-4-(trifluoromethyl)aniline are as following: (1)ACD/LogP: 3.12; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.12; (4)ACD/LogD (pH 7.4): 3.12; (5)ACD/BCF (pH 5.5): 137.86; (6)ACD/BCF (pH 7.4): 137.86; (7)ACD/KOC (pH 5.5): 1183.09 ; (8)ACD/KOC (pH 7.4): 1183.11; (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: 1.5; (14)Molar Refractivity: 40.36 cm3; (15)Molar Volume: 137.1 cm3; (16)Polarizability: 16×10-24cm3; (17)Surface Tension: 31.9 dyne/cm; (18)Density: 1.425 g/cm3; (19)Flash Point: 73.6 °C; (20)Enthalpy of Vaporization: 43.43 kJ/mol; (21)Boiling Point: 198.1 °C at 760 mmHg; (22)Vapour Pressure: 0.367 mmHg at 25°C.
Uses of 2-Chloro-4-(trifluoromethyl)aniline: It can react with 6-chloro-3-methyl-1H-pyrimidine-2,4-dione to produce 6-(2-chloro-4-trifluoromethyl-phenylamino)-3-methyl-1H-pyrimidine-2,4-dione. This reaction will need reagents N,N-diethylaniline and acetic acid. The reaction time is 25 minutes with temperature of 190°C, and the yield is about 68%.
You should be cautious while dealing with this chemical. It irritates eyes, respiratory system and skin, and it is also harmful by inhalation, in contact with skin and if swallowed. Therefore, you had better take the following instructions: Do not breathe gas/fumes/vapor/spray (appropriate wording to be specified by the manufacturer); Wear suitable protective clothing, gloves and eye/face protection, and 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: Clc1cc(ccc1N)C(F)(F)F
(2)InChI: InChI=1/C7H5ClF3N/c8-5-3-4(7(9,10)11)1-2-6(5)12/h1-3H,12H2
(3)InChIKey: MBBUTABXEITVNY-UHFFFAOYAP