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| CAS No.: | 104968-58-3 |
|---|---|
| Name: | 3,5-DIMETHOXYPHENYL ISOTHIOCYANATE |
| Molecular Structure: | |
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| Formula: | C9H9NO2S |
| Molecular Weight: | 195.242 |
| Synonyms: | 1-Isothiocyanato-3,5-dimethoxybenzene;3,5-Dimethoxyphenyl isothiocyanate; |
| EINECS: | -0 |
| Density: | 1.12 g/cm3 |
| Melting Point: | 50 °C |
| Boiling Point: | 338.1 °C at 760 mmHg |
| Flash Point: | 158.3 °C |
| Hazard Symbols: | R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.; R36/37/38:Irritating to eyes, respiratory system |
| Risk Codes: | 20/21/22-36/37/38 |
| Safety: | 26-27-38 |
| PSA: | 62.91000 |
| LogP: | 2.43810 |
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Specification
The Benzene,1-isothiocyanato-3,5-dimethoxy-, with the CAS registry number 104968-58-3, is also known as 3,5-Dimethoxyphenyl isothiocyanate. It belongs to the product category of Isothiocyanate. This chemical's molecular formula is C9H9NO2S and molecular weight is 195.24. What's more, its systematic name is 1-isothiocyanato-3,5-dimethoxybenzene. It is stable at common pressure and temperature, and it should be sealed and stored in a cool, ventilated and dry place. What's more, it should be protected from oxides, heat and fire.
Physical properties of 1-isothiocyanato-3,5-dimethoxybenzene are: (1)ACD/LogP: 4.01; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.01; (4)ACD/LogD (pH 7.4): 4.01; (5)ACD/BCF (pH 5.5): 657.55; (6)ACD/BCF (pH 7.4): 657.55; (7)ACD/KOC (pH 5.5): 3619.72; (8)ACD/KOC (pH 7.4): 3619.72; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 62.91 Å2; (13)Index of Refraction: 1.537; (14) Molar Refractivity: 54.25 cm3; (15)Molar Volume: 173.5 cm3; (16)Polarizability: 21.51×10-24cm3; (17)Surface Tension: 33.9 dyne/cm; (18)Density: 1.12 g/cm3; (19)Flash Point: 158.3 °C; (20)Enthalpy of Vaporization: 55.84 kJ/mol; (21)Boiling Point: 338.1 °C at 760 mmHg; (22)Vapour Pressure: 0.000197 mmHg at 25°C.
Uses of 1-isothiocyanato-3,5-dimethoxybenzene: it can be used to produce 3-(3,5-dimethoxyphenylamino)-2-methanesulfonyl-3-methylsulfanylacrylonitrile at the temperature of 20 °C. It will need reagent potassium carbonate and solvent acetone with the reaction time of 23 hours. The yield is about 48%.
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When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. It is Harmful by inhalation, in contact with skin and if swallowed. In case of contact with eyes, you should rinse immediately with plenty of water, seek medical advice and take off immediately all contaminated clothing. In case of insufficient ventilation, you should wear suitable respiratory equipment.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: COC1=CC(=CC(=C1)N=C=S)OC
(2)InChI: InChI=1S/C9H9NO2S/c1-11-8-3-7(10-6-13)4-9(5-8)12-2/h3-5H,1-2H3
(3)InChIKey: FKUHOOASBHTEQY-UHFFFAOYSA-N