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| CAS No.: | 19241-36-2 |
|---|---|
| Name: | 5-CHLORO-2-METHYLPHENYL ISOTHIOCYANATE |
| Article Data: | 1 |
| Molecular Structure: | |
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| Formula: | C8H6ClNS |
| Molecular Weight: | 183.661 |
| Synonyms: | Isothiocyanicacid, 5-chloro-o-tolyl ester (8CI);2-Methyl-5-chlorophenyl isothiocyanate;5-Chloro-2-methylphenyl isothiocyanate;5-Chloro-o-tolyl isothiocyanate;NSC134677; |
| EINECS: | -0 |
| Density: | 1.18 g/cm3 |
| Boiling Point: | 293 °C at 760 mmHg |
| Flash Point: | 131 °C |
| Appearance: | Yellow Liquid |
| Hazard Symbols: |
 C
|
| Risk Codes: | 34 |
| Safety: | 26-27-36/37/39-45 |
| PSA: | 44.45000 |
| LogP: | 3.38270 |
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Specification
The Benzene,4-chloro-2-isothiocyanato-1-methyl-, with the CAS registry number 19241-36-2, is also known as NSC134677. It belongs to the product categories of Nitro / Nitriles; Organic Building Blocks; Sulfur Compounds; Thiocyanates/Isothiocyanates. This chemical's molecular formula is C8H6ClNS and molecular weight is 183.66. Its IUPAC name is called 4-chloro-2-isothiocyanato-1-methylbenzene.
Physical properties of Benzene,4-chloro-2-isothiocyanato-1-methyl-: (1)ACD/LogP: 4.42; (2)ACD/LogD (pH 5.5): 4.41; (3)ACD/LogD (pH 7.4): 4.41; (4)ACD/BCF (pH 5.5): 1333.75; (5)ACD/BCF (pH 7.4): 1333.75; (6)ACD/KOC (pH 5.5): 6005.18; (7)ACD/KOC (pH 7.4): 6005.18; (8)#H bond acceptors: 1; (9)#Freely Rotating Bonds: 1; (10)Index of Refraction: 1.583; (11)Molar Refractivity: 51.65 cm3; (12)Molar Volume: 154.5 cm3; (13)Surface Tension: 35.9 dyne/cm; (14)Density: 1.18 g/cm3; (15)Flash Point: 131 °C; (16)Enthalpy of Vaporization: 51.12 kJ/mol; (17)Boiling Point: 293 °C at 760 mmHg; (18)Vapour Pressure: 0.0031 mmHg at 25°C.
Uses of Benzene,4-chloro-2-isothiocyanato-1-methyl-: it can be used to produce 1-(5-chloro-2-methyl-phenyl)-imidazolidine-2-thione by heating. This reaction is a kind of Cyclization. It will need reagent NaOH and solvent ethanol, H2O with reaction time of 3 hours. The yield is about 50%.
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When you are using this chemical, please be cautious about it as the following:
This chemical may destroy living tissue on contact. It may cause burns. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Whenever you will contact it, please wear suitable protective clothing, gloves and eye/face protection. In case of accident or if you feel unwell seek medical advice immediately (show the label where possible).
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC1=C(C=C(C=C1)Cl)N=C=S
(2)InChI: InChI=1S/C8H6ClNS/c1-6-2-3-7(9)4-8(6)10-5-11/h2-4H,1H3
(3)InChIKey: VDBDGAPNWNWUSA-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intravenous | 100mg/kg (100mg/kg) | U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#07101, |