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CAS No.: | 63094-56-4 |
---|---|
Name: | 4-METHYLTHIO-3-(TRIFLUOROMETHYL)ANILINE |
Article Data: | 3 |
Molecular Structure: | |
Formula: | C8H8F3NS |
Molecular Weight: | 207.22 |
Synonyms: | 4-(Methylsulfanyl)-3-(trifluoromethyl)aniline;4-(Methylthio)-3-(trifluoromethyl)aniline;4-Methylsulfanyl-3-trifluoromethylphenylamine; |
Density: | 1.328 g/cm3 |
Melting Point: | 58-60 °C |
Boiling Point: | 266.451 °C at 760 mmHg |
Flash Point: | 114.946 °C |
Hazard Symbols: | Xi |
Risk Codes: | 20/21/22-36/37/38 |
Safety: | 26-36/37/39 |
PSA: | 51.32000 |
LogP: | 3.59070 |
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The Benzenamine, 4-(methylthio)-3-(trifluoromethyl)-, with the CAS registry number 63094-56-4, is also known as ZINC02540369. This chemical's molecular formula is C8H8F3NS and molecular weight is 207.032955. Its IUPAC name is called 4-methylsulfanyl-3-(trifluoromethyl)aniline.
Physical properties of Benzenamine, 4-(methylthio)-3-(trifluoromethyl)-: (1)ACD/LogP: 2.76; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3; (4)ACD/LogD (pH 7.4): 3; (5)ACD/BCF (pH 5.5): 73; (6)ACD/BCF (pH 7.4): 73; (7)ACD/KOC (pH 5.5): 749; (8)ACD/KOC (pH 7.4): 752; (9)#H bond acceptors: 1; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.528; (13)Molar Refractivity: 47.999 cm3; (14)Molar Volume: 155.995 cm3; (15)Surface Tension: 37.488 dyne/cm; (16)Density: 1.328 g/cm3; (17)Flash Point: 114.946 °C; (18)Enthalpy of Vaporization: 50.443 kJ/mol; (19)Boiling Point: 266.451 °C at 760 mmHg; (20)Vapour Pressure: 0.009 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following:
This chemical may cause inflammation to the skin or other mucous membranes. It is harmful by inhalation, in contact with skin and if swallowed. In addition, it is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Whenever you will contact it, please wear suitable protective clothing, gloves and eye/face protection.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CSC1=C(C=C(C=C1)N)C(F)(F)F
(2)InChI: InChI=1S/C8H8F3NS/c1-13-7-3-2-5(12)4-6(7)8(9,10)11/h2-4H,12H2,1H3
(3)InChIKey: MBBRGNWOSWJCGG-UHFFFAOYSA-N