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Name |
4-(Trifluoromethoxy)phenyl isothiocyanate |
EINECS | 628-314-9 |
CAS No. | 64285-95-6 | Density | 1.31 g/cm3 |
PSA | 53.68000 | LogP | 3.31950 |
Solubility | N/A | Melting Point |
N/A |
Formula | C8H4F3NOS | Boiling Point | 231.4 °C at 760 mmHg |
Molecular Weight | 219.187 | Flash Point | 93.8 °C |
Transport Information | N/A | Appearance | N/A |
Safety | 26-27-36/37/39-45 | Risk Codes | 34 |
Molecular Structure | Hazard Symbols | C,Xi | |
Synonyms |
4-(Trifluoromethoxy)phenylisothiocyanate; |
Article Data | 8 |
The Benzene,1-isothiocyanato-4-(trifluoromethoxy)-, with the CAS registry number 64285-95-6, is also known as 4-(Trifluoromethoxy)phenyl isothiocyanate 97%. It belongs to the product categories of Organic Building Blocks; Sulfur Compounds; Thiocyanates/Isothiocyanates. This chemical's molecular formula is C8H4F3NOS and molecular weight is 219.18. Its IUPAC name is called 1-isothiocyanato-4-(trifluoromethoxy)benzene.
Physical properties of Benzene,1-isothiocyanato-4-(trifluoromethoxy)-: (1)ACD/LogP: 4.62; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.62; (4)ACD/LogD (pH 7.4): 4.62; (5)ACD/BCF (pH 5.5): 1911.28; (6)ACD/BCF (pH 7.4): 1911.28; (7)ACD/KOC (pH 5.5): 7769.06; (8)ACD/KOC (pH 7.4): 7769.06; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.496; (13)Molar Refractivity: 48.77 cm3; (14)Molar Volume: 166.8 cm3; (15)Surface Tension: 30.3 dyne/cm; (16)Density: 1.31 g/cm3; (17)Flash Point: 93.8 °C; (18)Enthalpy of Vaporization: 44.91 kJ/mol; (19)Boiling Point: 231.4 °C at 760 mmHg; (20)Vapour Pressure: 0.0946 mmHg at 25°C.
Uses of Benzene,1-isothiocyanato-4-(trifluoromethoxy)-: it can be used to produce 1-[2-(1-cyclohexylmethyl-piperidin-4-yl)-ethyl]-3-(4-trifluoromethoxy-phenyl)-thiourea. This reaction will need solvent CH2Cl2. The yield is about 99%.
When you are using this chemical, please be cautious about it as the following:
This chemical may destroy living tissue on contact and may cause inflammation to the skin or other mucous membranes. It also may cause burns. 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. In case of accident or if you feel unwell 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=C1N=C=S)OC(F)(F)F
(2)InChI: InChI=1S/C8H4F3NOS/c9-8(10,11)13-7-3-1-6(2-4-7)12-5-14/h1-4H
(3)InChIKey: JKSZUQPHKOPVHF-UHFFFAOYSA-N