Basic Information | Post buying leads | Suppliers | Cas Database |
Name |
Benzene,1-isothiocyanato-4-(methylthio)- |
EINECS | N/A |
CAS No. | 15863-41-9 | Density | 1.13 g/cm3 |
PSA | 69.75000 | LogP | 3.14280 |
Solubility | N/A | Melting Point |
54-58 °C (lit.) |
Formula | C8H7NS2 | Boiling Point | 301.5 °C at 760 mmHg |
Molecular Weight | 181.282 | Flash Point | 136.2 °C |
Transport Information | UN 3261 | Appearance | yellow flakes and powder |
Safety | 26-27-36/37/39-45 | Risk Codes | 34 |
Molecular Structure | Hazard Symbols | C | |
Synonyms |
Isothiocyanicacid, p-(methylthio)phenyl ester (6CI,8CI);(p-Isothiocyanatophenyl)methylsulfide;4-(Methylthio)phenyl isothiocyanate;p-(Methylthio)phenylisothiocyanate; |
Article Data | 4 |
The Benzene, 1-isothiocyanato-4-(methylthio)-, with the CAS registry number 15863-41-9, is also known as 4-(Methylthio)phenyl isothiocyanate. It belongs to the product categories of Organic Building Blocks; Sulfur Compounds; Thiocyanates/Isothiocyanates. This chemical's molecular formula is C8H7NS2 and molecular weight is 181.28. What's more, its IUPAC name is 1-Isothiocyanato-4-methylsulfanylbenzene. In addition, it must be stored in airtight containers filled with inert gases and placed in a dry, ventilated place at room temperature. Meanwhile, it should be kept away from light, alcohol, amine, oxidant, moisture.
Physical properties about Benzene, 1-isothiocyanato-4-(methylthio)- are: (1)ACD/LogP: 3.63; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.63; (4)ACD/LogD (pH 7.4): 3.63; (5)ACD/BCF (pH 5.5): 335.24; (6)ACD/BCF (pH 7.4): 335.24; (7)ACD/KOC (pH 5.5): 2234.88; (8)ACD/KOC (pH 7.4): 2234.88; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 69.75 Å2; (13)Index of Refraction: 1.603; (14)Molar Refractivity: 54.86 cm3; (15)Molar Volume: 159.7 cm3; (16)Polarizability: 21.75×10-24 cm3; (17)Surface Tension: 38.9 dyne/cm; (18)Density: 1.13 g/cm3; (19)Flash Point: 136.2 °C; (20)Enthalpy of Vaporization: 52 kJ/mol; (21)Boiling Point: 301.5 °C at 760 mmHg; (22)Vapour Pressure: 0.00187 mmHg at 25 °C.
Uses of Benzene, 1-isothiocyanato-4-(methylthio)-: it is used to produce other chemicals. For example, it is used to produce (4-Methylsulfanyl-phenyl)-thiazolidin-2-ylidene-amine by heating. The reaction needs reagent NaOH and solvent Ethanol. The reaction time is 3 hours. The yield is about 43 %.
When you are using this chemical, please be cautious about it as the following:
This chemical may cause burns. You shold take off all contaminated clothing immediately. During using it, wear suitable protective clothing, gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1) SMILES: S=C=N/c1ccc(SC)cc1
(2) InChI: InChI=1/C8H7NS2/c1-11-8-4-2-7(3-5-8)9-6-10/h2-5H,1H3
(3) InChIKey: CEBAJHCAFXYWNT-UHFFFAOYAW