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CAS No.: | 19241-15-7 |
---|---|
Name: | 2,5-DIMETHYLPHENYL ISOTHIOCYANATE |
Article Data: | 7 |
Molecular Structure: | |
Formula: | C9H9NS |
Molecular Weight: | 163.243 |
Synonyms: | Isothiocyanicacid, 2,5-xylyl ester (8CI);2,5-Dimethylphenyl isothiocyanate; |
Density: | 1.01 g/cm3 |
Boiling Point: | 273.5 °C at 760 mmHg |
Flash Point: | 121.2 °C |
Hazard Symbols: | Xi,C |
Risk Codes: | Xi,C:; "> Xi,C:; |
PSA: | 44.45000 |
LogP: | 3.03770 |
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The Benzene,2-isothiocyanato-1,4-dimethyl-, with the CAS registry number 19241-15-7, is also known as 2,5-Dimethylphenyl isothiocyanate. This chemical's molecular formula is C9H9NS and molecular weight is 163.23946. Its IUPAC name is called 2-isothiocyanato-1,4-dimethylbenzene. When you are using this chemical, please be cautious about it. This chemical may cause inflammation to the skin or other mucous membranes and may destroy living tissue on contact.
Physical properties of Benzene,2-isothiocyanato-1,4-dimethyl-: (1)ACD/LogP: 4.16; (2)ACD/LogD (pH 5.5): 4.16; (3)ACD/LogD (pH 7.4): 4.16; (4)ACD/BCF (pH 5.5): 853.65; (5)ACD/BCF (pH 7.4): 853.65; (6)ACD/KOC (pH 5.5): 4363.26; (7)ACD/KOC (pH 7.4): 4363.26; (8)#H bond acceptors: 1; (9)#Freely Rotating Bonds: 1; (10)Index of Refraction: 1.554; (11)Molar Refractivity: 51.48 cm3; (12)Molar Volume: 160.4 cm3; (13)Surface Tension: 31.6 dyne/cm; (14)Density: 1.01 g/cm3; (15)Flash Point: 121.2 °C; (16)Enthalpy of Vaporization: 49.13 kJ/mol; (17)Boiling Point: 273.5 °C at 760 mmHg; (18)Vapour Pressure: 0.00953 mmHg at 25°C.
Uses of Benzene,2-isothiocyanato-1,4-dimethyl-: it can be used to produce 3-[3-(2,5-dimethyl-phenyl)-thioureido]-2,2-dimethyl-propionic acid methyl ester. This reaction will need solvent methanol. The yield is about 66%.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC1=CC(=C(C=C1)C)N=C=S
(2)InChI: InChI=1S/C9H9NS/c1-7-3-4-8(2)9(5-7)10-6-11/h3-5H,1-2H3
(3)InChIKey: RCBXZRJVMSWGAO-UHFFFAOYSA-N