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| CAS No.: | 101646-02-0 |
|---|---|
| Name: | 3-CHLORO-4-FLUORO-5-NITROBENZOTRIFLUORIDE |
| Molecular Structure: | |
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| Formula: | C7H2ClF4NO2 |
| Molecular Weight: | 243.545 |
| Synonyms: | 1-Chloro-2-fluoro-3-nitro-5-(trifluoromethyl)benzene;3-Chloro-4-fluoro-5-nitrobenzotrifluoride;3-Chloro-5-nitro-4-fluorobenzotrifluoride;5-Chloro-4-fluoro-3-nitro(trifluoromethyl)benzene;4-Tetrafluorotoluene; |
| Density: | 1.613 g/cm3 |
| Melting Point: | 200 °C (lit.) |
| Boiling Point: | 212.6 °C at 760 mmHg |
| Flash Point: | 82.4 °C |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 20/21/22-36/37/38 |
| Safety: | 36/37/39-45-36-26 |
| Transport Information: | UN 2306 |
| PSA: | 45.82000 |
| LogP: | 3.92930 |
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Specification
The Benzene, 1-chloro-2-fluoro-3-nitro-5-(trifluoromethyl)-, with the CAS registry number 101646-02-0, is also known as 4-Tetrafluorotoluene. It belongs to the product categories of Nitro Compounds; Nitrogen Compounds; Organic Building Blocks. This chemical's molecular formula is C7H2ClF4NO2 and molecular weight is 243.54. What's more, its systematic name is 1-Chloro-2-fluoro-3-nitro-5-(trifluoromethyl)benzene.
Physical properties about Benzene, 1-chloro-2-fluoro-3-nitro-5-(trifluoromethyl)- are: (1)ACD/LogP: 3.47; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.47; (4)ACD/LogD (pH 7.4): 3.47; (5)ACD/BCF (pH 5.5): 254.62; (6)ACD/BCF (pH 7.4): 254.62; (7)ACD/KOC (pH 5.5): 1835.44; (8)ACD/KOC (pH 7.4): 1835.44; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 45.82 Å2; (13)Index of Refraction: 1.477; (14) Molar Refractivity: 42.66 cm3; (15)Molar Volume: 150.9 cm3; (16)Polarizability: 16.91×10-24 cm3; (17)Surface Tension: 33.4 dyne/cm; (18)Density: 1.613 g/cm3; (19)Flash Point: 82.4 °C; (20)Enthalpy of Vaporization: 43.06 kJ/mol; (21)Boiling Point: 212.6 °C at 760 mmHg; (22)Vapour Pressure: 0.25 mmHg at 25 °C.
Uses of Benzene, 1-chloro-2-fluoro-3-nitro-5-(trifluoromethyl)-: it is used to produce other chemicals. For example, it is used to produce [(2-Chloro-6-nitro-4-trifluoromethyl-phenyl)-methyl-amino]-acetic acid at ambient temperature.The reaction needs reagent Ba(OH)2 and solvent Tetrahydrofuran. The reaction time is 18 hours and the yield is about 74 %.
![Benzene,1-chloro-2-fluoro-3-nitro-5-(trifluoromethyl)- can be used to produce [(2-Chloro-6-nitro-4-trifluoromethyl-phenyl)-methyl-amino]-acetic acid](/UserFilesUpload/Uses of Benzene,1-chloro-2-fluoro-3-nitro-5-(trifluoromethyl)-.jpeg)
When you are using this chemical, please be cautious about it as the following:
As a chemical, it is irritating to eyes, respiratory system and skin. In addition, this chemical may cause inflammation to the skin or other mucous membranes. During using it, wear suitable protective clothing, gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. What's more, this chemical is harmful by inhalation, in contact with skin and if swallowed.
You can still convert the following datas into molecular structure:
(1) SMILES: Fc1c([N+]([O-])=O)cc(cc1Cl)C(F)(F)F
(2) InChI: InChI=1/C7H2ClF4NO2/c8-4-1-3(7(10,11)12)2-5(6(4)9)13(14)15/h1-2H
(3) InChIKey: JVOKKJHIEVEFEB-UHFFFAOYAU