HuagongsheHuagongshe Chemistry Print Report · For research reference only
HCID 90021Generated: November 1, 2026
3-Chloro-6-isothiocyanatotoluene
4-Chloro-2-methyl isothiocyanate · 4-Chloro-o-tolyl isothiocyanate · 3-chloro-6-isothiocyanatotoluene · 4-Chloro-2-methylphenyl isothiocyanate · 4-Chloro-2-methylphenyl isothiocyate, 98% · 4-Chloro-1-isothiocyanato-2-methylbenzene · 4-Chloro-2-methylphenyl isothiocyanate-97% · Benzene, 4-chloro-1-isothiocyanato-2-methyl-
https://huagongshe.com/en/chemical/90021
Identifiers & Physical Properties
| CAS No. | 23165-53-9 |
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| Molecular formula | C8H6ClNS |
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| Average molar mass | 183.66 g/mol |
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| Monoisotopic mass | 182.99094787 g/mol |
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| SMILES | Cc1cc(Cl)ccc1N=C=S |
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| InChIKey | XTYLRVPBHHRTMS-UHFFFAOYSA-N |
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| PubChem CID | 90021 |
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| EC No. | 245-472-0 |
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| DTXSID | DTXSID60177747 |
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Chemical & Physical Properties
| XLogP | 4.6 |
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| Topological polar surface area | 44.5 |
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| Hydrogen bond donors | 0 |
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| Hydrogen bond acceptors | 2 |
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| Rotatable bonds | 1 |
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| Heavy atoms | 11 |
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| Formal charge | 0 |
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| Complexity | 177 |
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| Melting point | 33-35°C |
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| Boiling point | 88-90°C 0,4mm |
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| Density | 1.18±0.1 g/cm3(Predicted) |
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| Flash point | 88-90°C/0.4mm |
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| Sensitivity | Moisture Sensitive |
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| BRN | 2963683 |
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| CAS DataBase Reference | 23165-53-9(CAS DataBase Reference) |
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| FDA UNII | WV8FP23VBE |
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| GHS pictogram | GHS05,GHS06 |
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| Signal word | Warning |
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| GHS hazard statements | H302-H312-H314-H318-H331 |
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| GHS precautionary statements | P260h-P301+P330+P331-P303+P361+P353-P305+P351+P338-P405-P501a |
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| Risk statements (R) | 23/24/25 |
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| Safety statements (S) | 23-26-36/37/39-45 |
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| UN transport number | 2811 |
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| Hazard class | 8 |
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| Packing group | III |
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| Limited quantities | 100ml (liquid) or 0.5 Kg (solid) |
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| Excepted quantities | Max Inner Pack (1g or 1ml) and Max Outer Pack (500g or 500ml) |
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Safety & Regulations
| GHS classification | DangerH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 5 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
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| Hazard Classes and Categories | Acute Tox. 4 (100%) |
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| UN transport number | 2811 |
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| Risk statements (R) | 23/24/25 |
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| Signal word | Warning |
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| GHS pictogram | GHS05,GHS06 |
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| Safety statements (S) | 23-26-36/37/39-45 |
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| Hazard class | 8 |
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| Packing group | III |
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| GHS hazard statements | H302-H312-H314-H318-H331 |
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| Limited quantities | 100ml (liquid) or 0.5 Kg (solid) |
|---|
| Excepted quantities | Max Inner Pack (1g or 1ml) and Max Outer Pack (500g or 500ml) |
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| GHS precautionary statements | P260h-P301+P330+P331-P303+P361+P353-P305+P351+P338-P405-P501a |
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