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3,5-Bis(trifluoromethyl)phenyl isothiocyanate

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Name

3,5-Bis(trifluoromethyl)phenyl isothiocyanate

EINECS -0
CAS No. 23165-29-9 Density 1.42 g/cm3
PSA 44.45000 LogP 4.45850
Solubility Hydrolyzes in water. Melting Point 160 °C
Formula C9H3F6NS Boiling Point 227.472 °C at 760 mmHg
Molecular Weight 271.186 Flash Point 91.372 °C
Transport Information UN 2810 Appearance clear yellow liquid
Safety 22-26-27-36/37/39-45 Risk Codes 34
Molecular Structure Molecular Structure of 23165-29-9 (3,5-BIS(TRIFLUOROMETHYL)PHENYL ISOTHIOCYANATE) Hazard Symbols CorrosiveC, ToxicT, IrritantXi
Synonyms

Isothiocyanicacid, a,a,a,a',a',a'-hexafluoro-3,5-xylyl ester (8CI);1-Isothiocyanato-3,5-bis(trifluoromethyl)benzene;

Article Data 18

3,5-Bis(trifluoromethyl)phenyl isothiocyanate Specification

The IUPAC name of 3,5-Bis(trifluoromethyl)phenyl isothiocyanate is also named as 1-isothiocyanato-3,5-bis(trifluoromethyl)benzene. With the CAS registry number 23165-29-9, it is also named as Benzene, 1-isothiocyanato-3,5-bis(trifluoromethyl)-. The product's categories are Phenyl Isocyanate & Phenyl Isothiocyanate; Organic Building Blocks; Sulfur Compounds; Thiocyanates / Isothiocyanates. It is clear yellow liquid which is sensitive to moisture. Additioanlly, this chemical should be sealed in the container and stored in the cool and dry place.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 6.26; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.26; (4)ACD/LogD (pH 7.4): 6.26; (5)ACD/BCF (pH 5.5): 33630.32; (6)ACD/BCF (pH 7.4): 33630.32; (7)ACD/KOC (pH 5.5): 60508.71; (8)ACD/KOC (pH 7.4): 60508.71; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.459; (13)Molar Refractivity: 52.14 cm3; (14)Molar Volume: 190.5 cm3; (15)Polarizability: 20.67×10-24 cm3; (16)Surface Tension: 25 dyne/cm; (17)Enthalpy of Vaporization: 44.52 kJ/mol; (18)Vapour Pressure: 0.116 mmHg at 25°C; (19)Rotatable Bond Count: 1; (20)Exact Mass: 270.989039; (21)MonoIsotopic Mass: 270.989039; (22)Topological Polar Surface Area: 44.4; (23)Heavy Atom Count: 17; (24)Complexity: 294.

Uses of 3,5-Bis(trifluoromethyl)phenyl isothiocyanate: It can react with (8S,9S)-9-amino(9-deoxy)epiquinine to get 1-(3,5-bis-trifluoromethyl-phenyl)-3-[(6-methoxy-quinolin-4-yl)-(5-vinyl-1-aza-bicyclo[2.2.2]oct-2-yl)-methyl]-thiourea.
This reaction needs solvent tetrahydrofuran at temperature of 20 °C. The yield is 67%.

When you are using this chemical, please be cautious about it as the following:
It can cause burns. So people should not breathe dust. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must 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 whenever possible.)

People can use the following data to convert to the molecule structure.
1. SMILES:FC(F)(F)c1cc(\N=C=S)cc(c1)C(F)(F)F
2. InChI:InChI=1/C9H3F6NS/c10-8(11,12)5-1-6(9(13,14)15)3-7(2-5)16-4-17/h1-3H

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