Name: TRITYL ISOTHIOCYANATE
SKU: 1726-94-9

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Basic Information

Molecular Structure:
CAS No.:	1726-94-9
Name:	TRITYL ISOTHIOCYANATE
Article Data:	9

Formula:	C₂₀H₁₅NS
Molecular Weight:	301.412
Synonyms:	Trityl isothiocyanate;Triphenylmethyl isothiocyanate;isothiocyanatotriphenylmethane;
EINECS:	-0
Density:	1.04 g/cm³
Melting Point:	136-140 °C(lit.)
Boiling Point:	410.7 °C at 760 mmHg
Flash Point:	217 °C
Hazard Symbols:	Xn
Risk Codes:	20/21/22-36/37/38-42
Safety:	26-36/37
PSA:	44.45000
LogP:	5.08130

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Specification

The Benzene,1,1',1''-(isothiocyanatomethylidyne)tris-, with the CAS registry number 1726-94-9, is also known as Triphenylmethyl Isothiocyanate. It belongs to the product categories of Organic Building Blocks; Sulfur Compounds; Thiocyanates/Isothiocyanates. This chemical's molecular formula is C₂₀H₁₅NS and molecular weight is 301.40. What's more, its IUPAC name is [isothiocyanato(diphenyl)methyl]benzene.

Physical properties of Benzene,1,1',1''-(isothiocyanatomethylidyne)tris- are: (1)ACD/LogP: 7.21; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 7.21; (4)ACD/LogD (pH 7.4): 7.21; (5)ACD/BCF (pH 5.5): 178432.08; (6)ACD/BCF (pH 7.4): 178432.08; (7)ACD/KOC (pH 5.5): 199793.11; (8)ACD/KOC (pH 7.4): 199793.11; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 44.45 Å²; (13)Index of Refraction: 1.596; (14)Molar Refractivity: 97.98 cm³; (15)Molar Volume: 287.7 cm³; (16)Polarizability: 38.84×10^-24cm³; (17)Surface Tension: 40.4 dyne/cm; (18)Density: 1.04 g/cm³; (19)Flash Point: 217 °C; (20)Enthalpy of Vaporization: 63.72 kJ/mol; (21)Boiling Point: 410.7 °C at 760 mmHg; (22)Vapour Pressure: 1.41E-06 mmHg at 25°C.

Preparation: this chemical can be prepared by triphenylmethanol and triisothiocyanato-phosphine oxide at the ambient temperature. This reaction will need solvent diethyl ether with the reaction time of 2 hours. The yield is about 75%.

Benzene,1,1',1''-(isothiocyanatomethylidyne)tris- can be prepared by triphenylmethanol and triisothiocyanato-phosphine oxide at the ambient temperature

Uses of Benzene,1,1',1''-(isothiocyanatomethylidyne)tris-: it can be used to produce [4-(toluene-4-sulfonyl)-thiazol-5-yl]-trityl-amine at the temperature of 0°C. It will need reagent NaH and solvent 1,2-dimethoxy-ethane. The yield is about 39%.

Benzene,1,1',1''-(isothiocyanatomethylidyne)tris- can be used to produce [4-(toluene-4-sulfonyl)-thiazol-5-yl]-trityl-amine at the temperature of 0°C

When you are using this chemical, please be cautious about it as the following:
This chemical may cause damage to health. It is harmful by inhalation, in contact with skin and if swallowed. It is also irritating to eyes, respiratory system and skin. What's more, the product may cause sensitisation by inhalation. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing, gloves.

You can still convert the following datas into molecular structure:
(1)SMILES: S=C=N\C(c1ccccc1)(c2ccccc2)c3ccccc3
(2)Std. InChI: InChI=1S/C20H15NS/c22-16-21-20(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15H
(3)Std. InChIKey: ZPZHAUXTGFNYTN-UHFFFAOYSA-N