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Name |
Diazene,1-(4-isothiocyanatophenyl)-2-phenyl- |
EINECS | -0 |
CAS No. | 7612-96-6 | Density | 1.15 g/cm3 |
PSA | 69.17000 | LogP | 4.83630 |
Solubility | N/A | Melting Point |
94 °C |
Formula | C13H9N3S | Boiling Point | 402.4 °C at 760 mmHg |
Molecular Weight | 239.301 | Flash Point | 211.3 °C |
Transport Information | N/A | Appearance | N/A |
Safety | 26-36/37/39 | Risk Codes | 20/21/22-36/37/38 |
Molecular Structure | Hazard Symbols | R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.; R36/37/38:Irritating to eyes, respiratory system | |
Synonyms |
p-Phenylazophenyl isothiocyanate;Isothiocyanic acid, ester withC.I. Solvent Yellow 7;Azobenzene-4-isothiocyanate;4-Phenylazophenylisothiocyanate;4-Isothiocyanatoazobenzene;Isothiocyanic acid, p-(phenylazo)phenylester (6CI,7CI,8CI);Diazene,(4-isothiocyanatophenyl)phenyl- (9CI); |
Article Data | 7 |
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. |