CAS No.64285-95-6,4-(Trifluoromethoxy)phenyl isothiocyanate Suppliers

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Basic Information

Molecular Structure:
CAS No.:	64285-95-6
Name:	4-(Trifluoromethoxy)phenyl isothiocyanate
Article Data:	8

Formula:	C₈H₄F₃NOS
Molecular Weight:	219.187
Synonyms:	4-(Trifluoromethoxy)phenylisothiocyanate;
EINECS:	628-314-9
Density:	1.31 g/cm³
Boiling Point:	231.4 °C at 760 mmHg
Flash Point:	93.8 °C
Hazard Symbols:	C,Xi
Risk Codes:	34
Safety:	26-27-36/37/39-45
PSA:	53.68000
LogP:	3.31950

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Specification

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