4-PHENYLAZOPHENYL ISOTHIOCYANATE

The Diazene,1-(4-isothiocyanatophenyl)-2-phenyl-, with the CAS registry number 7612-96-6, is also known as 4-Phenylazophenylisothiocyanate. This chemical's molecular formula is C₁₃H₉N₃S and molecular weight is 239.3. What's more, its systematic name is (4-isothiocyanatophenyl)-phenyldiazene. It should be sealed and stored in a cool and dry place.

Physical properties of Diazene,1-(4-isothiocyanatophenyl)-2-phenyl- are: (1)ACD/LogP: 5.34; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.34; (4)ACD/LogD (pH 7.4): 5.34; (5)#H bond acceptors: 3; (6)#H bond donors: 0; (7)#Freely Rotating Bonds: 3; (8)Polar Surface Area: 69.17 Å²; (9)Index of Refraction: 1.629; (10)Molar Refractivity: 73.84 cm³; (11)Molar Volume: 207.7 cm³; (12)Polarizability: 29.27×10^-24cm³; (13)Surface Tension: 43.9 dyne/cm; (14)Density: 1.15 g/cm³; (15)Flash Point: 211.3 °C; (16)Enthalpy of Vaporization: 62.81 kJ/mol; (17)Boiling Point: 402.4 °C at 760 mmHg; (18)Vapour Pressure: 2.55E-06 mmHg at 25°C.

Uses of Diazene,1-(4-isothiocyanatophenyl)-2-phenyl-: it can be used to produce 1-(4-methoxy-phenyl)-3-(4-phenylazo-phenyl)-thiourea and 1-p-Anisidyl-3-(phenyl-4-azophenyl)-4,5-di-p-anisidylimino-imidazolidin-2-thion by heating. It will need solvent acetone with the reaction time of 6 hours. The yield is about 84%.

When you are using this chemical, please be cautious about it as the following:
This chemical is harmful by inhalation, in contact with skin and if swallowed. It is irritating to eyes, respiratory system and skin. 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 and eye/face protection.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC=C(C=C1)N=NC2=CC=C(C=C2)N=C=S
(2)InChI: InChI=1S/C13H9N3S/c17-10-14-11-6-8-13(9-7-11)16-15-12-4-2-1-3-5-12/h1-9H
(3)InChIKey: ZTXNMMXJFVCQPD-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intravenous	18mg/kg (18mg/kg)		U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#02685.