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CAS No.: | 190774-56-2 |
---|---|
Name: | 2-METHOXY-5-METHYLPHENYL ISOTHIOCYANATE |
Article Data: | 1 |
Molecular Structure: | |
Formula: | C9H9NOS |
Molecular Weight: | 179.243 |
Synonyms: | 2-Methoxy-5-methylphenylisothiocyanate; |
Density: | 1.07 g/cm3 |
Melting Point: | 288 °C(lit.) |
Boiling Point: | 308.3 °C at 760 mmHg |
Flash Point: | 140.3 °C |
Appearance: | clear, light yellow liquid |
Hazard Symbols: | C |
Risk Codes: | 34 |
Safety: | 26-27-36/37/39-45 |
PSA: | 53.68000 |
LogP: | 2.73790 |
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The Benzene,2-isothiocyanato-1-methoxy-4-methyl-, with the CAS registry number 190774-56-2, is also known as 2-Methoxy-5-methylphenylisothiocyanate. It belongs to the product categories of Isothiocyanate; Organic Building Blocks; Sulfur Compounds; Thiocyanates/Isothiocyanates. This chemical's molecular formula is C9H9NOS and molecular weight is 179.2389. What's more, its systematic name and its IUPAC name are the same which is called 2-Isothiocyanato-1-methoxy-4-methylbenzene. It should be preserved hermetically and put in a cool, dry place. It is it is clear and light yellow liquid.
Physical properties about Benzene,2-isothiocyanato-1-methoxy-4-methyl-: (1)ACD/LogP: 4.46; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.46; (4)ACD/LogD (pH 7.4): 4.46; (5)ACD/BCF (pH 5.5): 1433.71; (6)ACD/BCF (pH 7.4): 1433.71; (7)ACD/KOC (pH 5.5): 6324.03; (8)ACD/KOC (pH 7.4): 6324.03; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 53.68 Å2; (13)Index of Refraction: 1.545; (14)Molar Refractivity: 52.86 cm3; (15)Molar Volume: 167 cm3; (16)Surface Tension: 32.8 dyne/cm; (17)Density: 1.07 g/cm3; (18)Flash Point: 140.3 °C; (19)Enthalpy of Vaporization: 52.71 kJ/mol; (20)Boiling Point: 308.3 °C at 760 mmHg; (21)Vapour Pressure: 0.00125 mmHg at 25 °C.
Uses of Benzene,2-isothiocyanato-1-methoxy-4-methyl-: it is used to produce other chemicals. For example, it is used to produce 1-(2-Methoxy-5-methyl-phenyl)-imidazolidine-2-thione.
The reaction occurs with reagent NaOH and solvent Ethanol, H2O heating for 3 hours. The yield is 65 %.
When you are dealing with this chemical, you should be very careful. This chemical may destroy living tissue on contacting and may cause burns. Therefore, you should wear suitable protective clothing, gloves and eye/face protection. And in case of contacting with eyes, you should 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/c1cc(ccc1OC)C
(2) InChI: InChI=1/C9H9NOS/c1-7-3-4-9(11-2)8(5-7)10-6-12/h3-5H,1-2H3
(3) InChIKey: CYKFAZDMLSXWKZ-UHFFFAOYAF