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CAS No.: | 36176-31-5 |
---|---|
Name: | 2-ISOPROPYLPHENYL ISOTHIOCYANATE |
Article Data: | 5 |
Molecular Structure: | |
Formula: | C10H11NS |
Molecular Weight: | 177.27 |
Synonyms: | 1-Isopropyl-2-isothiocyanatobenzene;2-Isopropylphenyl isothiocyanate;Isothiocyanic acid o-cumenyl ester; |
EINECS: | -0 |
Density: | 1 g/cm3 |
Boiling Point: | 268 °C at 760 mmHg |
Flash Point: | 117.3 °C |
Appearance: | UN 2810 |
Hazard Symbols: | Xn |
Risk Codes: | 23/24/25 |
Safety: | 23-36/37/39-45 |
PSA: | 44.45000 |
LogP: | 3.54430 |
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The Benzene,1-isothiocyanato-2-(1-methylethyl)-, with the CAS registry number 36176-31-5, has the systematic name and IUPAC name of 1-isothiocyanato-2-(propan-2-yl)benzene. It is a kind of moisture sensitive chemical, and the molecular formula of the chemical is C10H11NS.
The characteristics of Benzene,1-isothiocyanato-2-(1-methylethyl)- are as followings: (1)ACD/LogP: 4.58; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.58; (4)ACD/LogD (pH 7.4): 4.58; (5)ACD/BCF (pH 5.5): 1776.1; (6)ACD/BCF (pH 7.4): 1776.1; (7)ACD/KOC (pH 5.5): 7371.66; (8)ACD/KOC (pH 7.4): 7371.66; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 44.45Å2; (13)Index of Refraction: 1.547; (14)Molar Refractivity: 56.08 cm3; (15)Molar Volume: 176.6 cm3; (16)Polarizability: 22.23×10-24cm3; (17)Surface Tension: 31.7 dyne/cm; (18)Density: 1 g/cm3; (19)Flash Point: 117.3 °C; (20)Enthalpy of Vaporization: 48.56 kJ/mol; (21)Boiling Point: 268 °C at 760 mmHg; (22)Vapour Pressure: 0.013 mmHg at 25°C.
Uses of Benzene,1-isothiocyanato-2-(1-methylethyl)-: It can react with N-(2-hydroxy-ethyl)-phthalimide to produce (2-isopropyl-phenyl)-thiocarbamic acid O-[2-(1,3-dioxo-1,3-dihydro-isoindol-2-yl)-ethyl] ester. This reaction will need reagent NaH and pyridine. The reaction time is 3.25 hours with temperature of 20-65°C, and the yield is about 37%.
You should be cautious while dealing with this chemical. It is toxic by inhalation, in contact with skin and if swallowed. Therefore, you had better take the following instructions: Do not breathe gas/fumes/vapor/spray (appropriate wording to be specified by the manufacturer); Wear suitable protective clothing, gloves and eye/face protection, and if in case of accident or if you feel unwell, seek medical advice immediately (show label where possible).
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: S=C=N/c1ccccc1C(C)C
(2)InChI: InChI=1/C10H11NS/c1-8(2)9-5-3-4-6-10(9)11-7-12/h3-6,8H,1-2H3
(3)InChIKey: QQOOMDSEMQHMIR-UHFFFAOYAQ