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| CAS No.: | 3694-58-4 |
|---|---|
| Name: | 3-CHLOROBENZYL ISOTHIOCYANATE |
| Molecular Structure: | |
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| Formula: | C8H6ClNS |
| Molecular Weight: | 183.661 |
| Synonyms: | Toluene, m-chloro-a-isothiocyanato- (6CI);1-Chloro-3-(isothiocyanatomethyl)benzene;3-Chlorobenzyl isothiocyanate;m-Chlorobenzyl isothiocyanate;Isothiocyanicacid, m-chlorobenzyl ester (7CI,8CI); |
| Density: | 1.18 g/cm3 |
| Boiling Point: | 278.7 °C at 760 mmHg |
| Flash Point: | 122.4 °C |
| Solubility: | 25.16mg/L(25 oC) |
| Hazard Symbols: |
 T
|
| Risk Codes: | 20/21/22-36/37/38 |
| Safety: | 26-36/37/39-45 |
| Transport Information: | UN 2810 |
| PSA: | 44.45000 |
| LogP: | 2.94280 |
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Specification
The Benzene, 1-chloro-3-(isothiocyanatomethyl)-, with the CAS registry number 3694-58-4, is also known as 3-Chlorobenzyl isothiocyanate. This chemical's molecular formula is C8H6ClNS and molecular weight is 183.66. What's more, its IUPAC name is 1-Chloro-3-(isothiocyanatomethyl)benzene. In addition, it must be stored in airtight containers and placed in a dry, ventilated place at room temperature. Meanwhile, it should be kept away from light.
Physical properties about Benzene, 1-chloro-3-(isothiocyanatomethyl)- are: (1)ACD/LogP: 3.61; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.61; (4)ACD/LogD (pH 7.4): 3.61; (5)ACD/BCF (pH 5.5): 326.17; (6)ACD/BCF (pH 7.4): 326.17; (7)ACD/KOC (pH 5.5): 2191.42; (8)ACD/KOC (pH 7.4): 2191.42; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 44.45 Å2; (13)Index of Refraction: 1.581; (14)Molar Refractivity: 51.84 cm3; (15)Molar Volume: 155.4 cm3; (16)Polarizability: 20.55×10-24 cm3; (17)Surface Tension: 37.9 dyne/cm; (18)Density: 1.18 g/cm3; (19)Flash Point: 122.4 °C; (20)Enthalpy of Vaporization: 49.65 kJ/mol; (21)Boiling Point: 278.7 °C at 760 mmHg; (22)Vapour Pressure: 0.0071 mmHg at 25 °C.
Uses of Benzene, 1-chloro-3-(isothiocyanatomethyl)-: it is used to produce other chemicals. For example, it is used to produce 3-(3-Chloro-benzyl)-7-hexylsulfanyl-4-imino-5-methylsulfanyl-3, 4-dihydro-1H-pyrimido[4, 5-d]pyrimidine-2-thione at ambient temperature. The reaction needs reagent DBU and solvent Dimethylformamide. The reaction time is 18 hours. The yield is about 89 %.
![Benzene, 1-chloro-3-(isothiocyanatomethyl)- can react with 4-Amino-2-hexylsulfanyl-6-methylsulfanyl-pyrimidine-5-carbonitrile to get 3-(3-Chloro-benzyl)-7-hexylsulfanyl-4-imino-5-methylsulfanyl-3, 4-dihydro-1H-pyrimido[4, 5-d]pyrimidine-2-thione.](/UserFilesUpload/Uses of Benzene, 1-chloro-3-(isothiocyanatomethyl)-(1).png)
When you are using this chemical, please be cautious about it as the following:
As a chemical, it is irritating to eyes, respiratory system and skin. In addition, this chemical is harmful by inhalation, in contact with skin and if swallowed. During using it, wear suitable protective clothing, gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1) SMILES: Clc1cc(ccc1)C/N=C=S
(2) InChI: InChI=1/C8H6ClNS/c9-8-3-1-2-7(4-8)5-10-6-11/h1-4H,5H2
(3) InChIKey: GGNLZOLEJMSOKU-UHFFFAOYAW
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#07917, |