Benzene,2-isothiocyanato-1,3-bis(1-methylethyl)- supplier

Name
2,6-DIISOPROPYLPHENYL ISOTHIOCYANATE
EINECS -0
CAS No. 25343-70-8
Article Data8
CAS DataBase
Density 0.98 g/cm³
Solubility
Melting Point
Formula C₁₃H₁₇NS
Boiling Point 306.5 °C at 760 mmHg
Molecular Weight 219.351
Flash Point 144.3 °C
Transport Information UN 2810
Appearance
Safety
Risk Codes R20/21/22; R36/37/38
Molecular Structure
Hazard Symbols R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.; R36/37/38:Irritating to eyes, respiratory system
Synonyms Isothiocyanicacid, 2,6-diisopropylphenyl ester (8CI);2,6-Diisopropylphenyl isothiocyanate;
PSA 44.45000
LogP 4.66770

Benzene,2-isothiocyanato-1,3-bis(1-methylethyl)- Specification

The Benzene, 2-isothiocyanato-1, 3-bis(1-methylethyl)-, with the CAS registry number 25343-70-8, is also known as 1, 3-Diisopropyl-2-isothiocyanatobenzene. This chemical's molecular formula is C₁₃H₁₇NS and molecular weight is 219.35. What's more, its IUPAC name is 2-Isothiocyanato-1, 3-di(propan-2-yl)benzene. In addition, it must be stored in airtight containers under inert gases and placed in a dry, cool place. Meanwhile, it should be kept away from oxidant, moisture, alcohol, amine.

Physical properties about Benzene, 2-isothiocyanato-1, 3-bis(1-methylethyl)- are: (1)ACD/LogP: 5.92; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.92; (4)ACD/LogD (pH 7.4): 5.92; (5)ACD/BCF (pH 5.5): 18491.39; (6)ACD/BCF (pH 7.4): 18491.39; (7)ACD/KOC (pH 5.5): 39435.14; (8)ACD/KOC (pH 7.4): 39435.14; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 44.45 Å²; (13)Index of Refraction: 1.535; (14)Molar Refractivity: 69.54 cm³; (15)Molar Volume: 223.2 cm³; (16)Polarizability: 27.57×10^-24 cm³; (17)Surface Tension: 29.4 dyne/cm; (18)Density: 0.98 g/cm³; (19)Flash Point: 144.3 °C; (20)Enthalpy of Vaporization: 52.52 kJ/mol; (21)Boiling Point: 306.5 °C at 760 mmHg; (22)Vapour Pressure: 0.00139 mmHg at 25 °C.

Preparation of Benzene, 2-isothiocyanato-1, 3-bis(1-methylethyl)-: this chemical is prepared by 1-(2, 6-Diisopropyl-phenyl)-3-phenylthioharnstoff by heating. The reaction needs reagent Phenyl isothiocyanate. The reaction time is 6 hours. The yield is about 97 %.

The Benzene, 2-isothiocyanato-1, 3-bis(1-methylethyl)- can be obtained by 1-(2, 6-Diisopropyl-phenyl)-3-phenylthioharnstoff.

You can still convert the following datas into molecular structure:
(1) SMILES: S=C=N/c1c(cccc1C(C)C)C(C)C
(2) InChI: InChI=1/C13H17NS/c1-9(2)11-6-5-7-12(10(3)4)13(11)14-8-15/h5-7,9-10H,1-4H3
(3) InChIKey: HZGOUCYIYIFQHX-UHFFFAOYAG

Product Name

2,6-DIISOPROPYLPHENYL ISOTHIOCYANATE

Benzene,2-isothiocyanato-1,3-bis(1-methylethyl)- Specification

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