CAS No.1539-20-4,2,3-DIMETHYLPHENYL ISOTHIOCYANATE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	1539-20-4
Name:	2,3-DIMETHYLPHENYL ISOTHIOCYANATE
Article Data:	10

Formula:	C₉H₉NS
Molecular Weight:	163.243
Synonyms:	Isothiocyanicacid, 2,3-xylyl ester (7CI,8CI);2,3-Dimethylphenyl isothiocyanate;2,3-Xylylisothiocyanate;
Density:	1.01 g/cm³
Melting Point:	22-23 °C
Boiling Point:	280.1 °C at 760 mmHg
Flash Point:	125.8 °C
Hazard Symbols:	Xi, C
Risk Codes:	Xi,C:; "> Xi,C:;
Safety:	26

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Specification

The Benzene,1-isothiocyanato-2,3-dimethyl- is an organic compound with the formula C₉H₉NS. The IUPAC name of this chemical is 1-Isothiocyanato-2,3-dimethylbenzene. With the CAS registry number 1539-20-4, it is also named as 2,3-Dimethylphenylisothiocyanate. Besides, it should be stored in a cool, sealed, dry, well-ventilated place.

Physical properties about Benzene,1-isothiocyanato-2,3-dimethyl- are: (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)Polar Surface Area: 44.45 Å²; (11)Index of Refraction: 1.554; (12)Molar Refractivity: 51.48 cm³; (13)Molar Volume: 160.4 cm³; (14)Polarizability: 20.4×10^-24 cm³; (15)Surface Tension: 31.6 dyne/cm; (16)Density: 1.01 g/cm³; (17)Flash Point: 125.8 °C; (18)Enthalpy of Vaporization: 49.8 kJ/mol; (19)Boiling Point: 280.1 °C at 760 mmHg; (20)Vapour Pressure: 0.00655 mmHg at 25 °C.

Uses of Benzene,1-isothiocyanato-2,3-dimethyl-: it can be used to produce 4,4'-Di(2,3-dimethylphenyl)bis-oxalylthiosemicarbazide. It will need reagent methanol and solvent acetic acid with reaction time of 4 hours. This reaction requires heating. The yield is about 80%.

You can still convert the following datas into molecular structure:
(1)InChI: InChI=1/C9H9NS/c1-7-4-3-5-9(8(7)2)10-6-11/h3-5H,1-2H3
(2)InChIKey: VASTZUGVKHOFPE-UHFFFAOYAM
(3)Std. InChI: InChI=1S/C9H9NS/c1-7-4-3-5-9(8(7)2)10-6-11/h3-5H,1-2H3
(4)Std. InChIKey: VASTZUGVKHOFPE-UHFFFAOYSA-N