CAS No.3550-21-8,BENZHYDRYL ISOTHIOCYANATE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	3550-21-8
Name:	BENZHYDRYL ISOTHIOCYANATE
Article Data:	34

Formula:	C₁₄H₁₁NS
Molecular Weight:	225.314
Synonyms:	Isothiocyanicacid, diphenylmethyl ester (6CI,7CI,8CI);Benzhydryl isothiocyanate;[Isothiocyanato(phenyl)methyl]benzene;1,1'-(Isothiocyanatomethylene)dibenzene;Benzene, 1,1'-(isothiocyanatomethylene)bis-;
EINECS:	-0
Density:	1.05 g/cm³
Melting Point:	57-61 °C(lit.)
Boiling Point:	333.3 °C at 760 mmHg
Flash Point:	163 °C
Hazard Symbols:	Xn
Risk Codes:	20/21/22-36/37/38-42
Safety:	22-26-36
Transport Information:	UN 2811
PSA:	44.45000
LogP:	3.87880

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Specification

The Benzene,1,1'-(isothiocyanatomethylene)bis-, with the CAS registry number 3550-21-8, has the systematic name of 1,1'-(isothiocyanatomethanediyl)dibenzene. It is a kind of moisture sensitive chemical, and belongs to the following product categories: Organic Building Blocks; Sulfur Compounds; Thiocyanates/Isothiocyanates. And the molecular formula of the chemical is C₁₄H₁₁NS.

The characteristics of Benzene,1,1'-(isothiocyanatomethylene)bis- are as followings: (1)ACD/LogP: 5.04; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.04; (4)ACD/LogD (pH 7.4): 5.04; (5)ACD/BCF (pH 5.5): 4012.51; (6)ACD/BCF (pH 7.4): 4012.51; (7)ACD/KOC (pH 5.5): 13210.48; (8)ACD/KOC (pH 7.4): 13210.48; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 44.45 Å²; (13)Index of Refraction: 1.59; (14)Molar Refractivity: 72.34 cm³; (15)Molar Volume: 214.3 cm³; (16)Polarizability: 28.68×10^-24cm³; (17)Surface Tension: 38.4 dyne/cm; (18)Density: 1.05 g/cm³; (19)Flash Point: 163 °C; (20)Enthalpy of Vaporization: 55.33 kJ/mol; (21)Boiling Point: 333.3 °C at 760 mmHg; (22)Vapour Pressure: 0.000266 mmHg at 25°C.

Preparation of Benzene,1,1'-(isothiocyanatomethylene)bis-: This chemical can be prepared by benzhydrylamine and carbon disulfide. The reaction will need reagent 1,3-dicyclohexylcarbodiimide, and the menstruum diethyl ether. And the yield is about 92%.

Uses of Benzene,1,1'-(isothiocyanatomethylene)bis-: It can react with carbon disulfide to produce 4,4-diphenyl-thiazolidine-2,5-dithione. This reaction will need reagent potassium t-butoxide, and the menstruum tetrahydrofuran. And the yield is about 85%.

You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin, and it is also harmful by inhalation, in contact with skin and if swallowed. What's more, it may cause sensitization by inhalation. Therefore, you had better take the following instructions: Do not breathe dust; Wear suitable protective clothing, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: S=C=N\C(c1ccccc1)c2ccccc2
(2)InChI: InChI=1/C14H11NS/c16-11-15-14(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,14H
(3)InChIKey: WDOSFTZMBFYTED-UHFFFAOYAD