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CAS No.: | 426-59-5 |
---|---|
Name: | 3-(TRIFLUOROMETHYLSULFONYL)ANILINE |
Article Data: | 2 |
Molecular Structure: | |
Formula: | C7H6F3NO2S |
Molecular Weight: | 225.191 |
Synonyms: | 3-(Trifluoromethanesulfonyl)aniline;3-(Trifluoromethanesulfonyl)phenylamine;3-Aminophenyl trifluoromethyl sulfone;3-Trifluoromethylsulfonylaniline;3-Trifluoromethylsulfonylphenylamine;5-(Trifluoromethylsulfonyl)aniline;m-(Trifluoromethylsulfonyl)aniline;Aniline,m-[(trifluoromethyl)sulfonyl]- (7CI,8CI); |
Density: | 1.502 g/cm3 |
Melting Point: | 78-79 °C |
Boiling Point: | 333.6 °C at 760 mmHg |
Flash Point: | 155.6 °C |
Hazard Symbols: | T |
Risk Codes: | 36/37/38 |
Safety: | 28-36/37-45 |
PSA: | 68.54000 |
LogP: | 3.22430 |
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The Benzenamine,3-[(trifluoromethyl)sulfonyl]-, with the CAS registry number 426-59-5, is also known as 3-Aminophenyl trifluoromethyl sulfone. This chemical's molecular formula is C7H6F3NO2S and molecular weight is 225.19. What's more, its systematic name is 3-(trifluoromethylsulfonyl)aniline.
Physical properties of Benzenamine,3-[(trifluoromethyl)sulfonyl]- are: (1)ACD/LogP: 1.18; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.18; (4)ACD/LogD (pH 7.4): 1.18; (5)ACD/BCF (pH 5.5): 4.67; (6)ACD/BCF (pH 7.4): 4.67; (7)ACD/KOC (pH 5.5): 104.81; (8)ACD/KOC (pH 7.4): 104.84; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 45.76 Å2; (13)Index of Refraction: 1.501; (14)Molar Refractivity: 44.18 cm3; (15)Molar Volume: 149.8 cm3; (16)Polarizability: 17.51×10-24cm3; (17)Surface Tension: 39.1 dyne/cm; (18)Density: 1.502 g/cm3; (19)Flash Point: 155.6 °C; (20)Enthalpy of Vaporization: 57.65 kJ/mol; (21)Boiling Point: 333.6 °C at 760 mmHg; (22)Vapour Pressure: 0.000135 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. It is very toxic if swallowed. When using it, you need wear suitable protective clothing and gloves. In case of accident or if you feel unwell, you must seek medical advice immediately (show the label where possible).
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC(=CC(=C1)S(=O)(=O)C(F)(F)F)N
(2)InChI: InChI=1S/C7H6F3NO2S/c8-7(9,10)14(12,13)6-3-1-2-5(11)4-6/h1-4H,11H2
(3)InChIKey: LZYNHEOVZMLXIO-UHFFFAOYSA-N