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| CAS No.: | 19241-35-1 |
|---|---|
| Name: | 3-CHLORO-2-METHYLPHENYL ISOTHIOCYANATE |
| Molecular Structure: | |
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| Formula: | C8H6ClNS |
| Molecular Weight: | 183.661 |
| Synonyms: | Isothiocyanicacid, 3-chloro-o-tolyl ester (8CI);Toluene, 2-chloro-6-isothiocyanato- (6CI);3-Chloro-2-methylphenyl isothiocyanate;3-Chloro-o-tolyl isothiocyanate;NSC134676; |
| Density: | 1.18 g/cm3 |
| Boiling Point: | 290.6 °C at 760 mmHg |
| Flash Point: | 129.6 °C |
| Appearance: | pale yellow liquid. |
| Hazard Symbols: | R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.; R36/37/38:Irritating to eyes, respiratory system |
| Risk Codes: | Xn:Harmful; ">  Xn:Harmful; |
| Safety: | 26-36/37/39 |
| PSA: | 44.45000 |
| LogP: | 3.38270 |
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Specification
The Benzene,1-chloro-3-isothiocyanato-2-methyl-, with the CAS registry number 19241-35-1, is also known as Isothiocyanic acid, 3-chloro-o-tolyl ester. This chemical's molecular formula is C8H6ClNS and molecular weight is 183.65794. Its IUPAC name is called 1-chloro-3-isothiocyanato-2-methylbenzene.
Physical properties of Benzene,1-chloro-3-isothiocyanato-2-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: 129.6 °C; (16)Enthalpy of Vaporization: 50.88 kJ/mol; (17)Boiling Point: 290.6 °C at 760 mmHg; (18)Vapour Pressure: 0.00356 mmHg at 25°C.
Uses of Benzene,1-chloro-3-isothiocyanato-2-methyl-: it can be used to produce 6-Iodo-2-thio-3-(2'-methyl-3'-chloro)phenyl-4(3H)-quinazolinone by heating. This reaction will need solvent ethanol with reaction time of 6 hours. The yield is about 60%.
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You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC1=C(C=CC=C1Cl)N=C=S
(2)InChI: InChI=1S/C8H6ClNS/c1-6-7(9)3-2-4-8(6)10-5-11/h2-4H,1H3
(3)InChIKey: ZXEZATIRZLJXFU-UHFFFAOYSA-N