Introduction：Basic information about CAS 3694-58-4|3-Chlorobenzyl isothiocyanate, including its chemical name, molecular formula, synonyms, physicochemical properties, and safety information, etc.
| Common Name | 3-Chlorobenzyl isothiocyanate |
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| CAS Number | 3694-58-4 | Molecular Weight | 183.65800 |
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| Density | 1.18g/cm3 | Boiling Point | 140 °C |
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| Molecular Formula | C8H6ClNS | Melting Point | / |
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| MSDS | / | Flash Point | 122.4ºC |
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Names
| Name | 3-Chlorobenzyl isothiocyanate |
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| Synonym | More Synonyms |
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Chemical & Physical Properties
| Density | 1.18g/cm3 |
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| Boiling Point | 140 °C |
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| Molecular Formula | C8H6ClNS |
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| Molecular Weight | 183.65800 |
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| Flash Point | 122.4ºC |
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| Exact Mass | 182.99100 |
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| PSA | 44.45000 |
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| LogP | 2.94280 |
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| Index of Refraction | 1.581 |
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| InChIKey | GGNLZOLEJMSOKU-UHFFFAOYSA-N |
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| SMILES | S=C=NCc1cccc(Cl)c1 |
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Toxicological Information
CHEMICAL IDENTIFICATION - RTECS NUMBER :
- NX8457000
- CHEMICAL NAME :
- Isothiocyanic acid, m-chlorobenzyl ester
- CAS REGISTRY NUMBER :
- 3694-58-4
- BEILSTEIN REFERENCE NO. :
- 2085926
- LAST UPDATED :
- 199612
- DATA ITEMS CITED :
- 1
- MOLECULAR FORMULA :
- C8-H6-Cl-N-S
- MOLECULAR WEIGHT :
- 183.66
- WISWESSER LINE NOTATION :
- SCN1R CG
HEALTH HAZARD DATAACUTE TOXICITY DATA - TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 100 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- CSLNX* U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. (Aberdeen Proving Ground, MD 21010) Volume(issue)/page/year: NX#07917
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Safety Information
| Hazard Codes | T |
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| Risk Phrases | R20/21/22 |
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| Safety Phrases | S26-S36/37/39-S45 |
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| RIDADR | 2810 |
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| HS Code | 2930909090 |
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Customs
| HS Code | 2930909090 |
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| Summary | 2930909090. other organo-sulphur compounds. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:30.0% |
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Synonyms
| 1-chloro-3-(isothiocyanatomethyl)benzene |
| MFCD00046820 |
