Introduction：Basic information about CAS 4478-92-6|Benzene,(1-isothiocyanatoethyl)-, including its chemical name, molecular formula, synonyms, physicochemical properties, and safety information, etc.
| Common Name | Benzene,(1-isothiocyanatoethyl)- |
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| CAS Number | 4478-92-6 | Molecular Weight | 163.24 |
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| Density | 1.06 | Boiling Point | 246.4ºC at 760mmHg |
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| Molecular Formula | C9H9NS | Melting Point | / |
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| MSDS | / | Flash Point | 102.3ºC |
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Names
| Name | Benzene,(1-isothiocyanatoethyl) |
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| Synonym | More Synonyms |
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Benzene,(1-isothiocyanatoethyl)- BiologicalActivity
| Description | (1-Isothiocyanatoethyl)benzene (compound 27) is an antimicrobial agent[1]. |
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| Related Catalog | Research Areas >>InfectionSignaling Pathways >>Anti-infection >>Bacterial |
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| References | [1]. Arkady Mustaev, et al. Isothiocyanate compounds, pharmaceutical compositions, and uses thereof. WO2008082692A2. |
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Chemical & Physical Properties
| Density | 1.06 |
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| Boiling Point | 246.4ºC at 760mmHg |
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| Molecular Formula | C9H9NS |
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| Molecular Weight | 163.24 |
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| Flash Point | 102.3ºC |
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| Exact Mass | 163.04600 |
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| PSA | 44.45000 |
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| LogP | 2.85040 |
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| Index of Refraction | 1.581 |
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| InChIKey | QQCJPTVZIZVKEZ-UHFFFAOYSA-N |
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| SMILES | CC(N=C=S)c1ccccc1 |
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| Storage condition | 2-8°C |
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Toxicological Information
CHEMICAL IDENTIFICATION - RTECS NUMBER :
- NX8800000
- CHEMICAL NAME :
- Isothiocyanic acid, (alpha-methylbenzyl) ester
- CAS REGISTRY NUMBER :
- 4478-92-6
- LAST UPDATED :
- 199712
- DATA ITEMS CITED :
- 1
- MOLECULAR FORMULA :
- C9-H9-N-S
- MOLECULAR WEIGHT :
- 163.25
- WISWESSER LINE NOTATION :
- SCNY1&R
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#02755
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Safety Information
| Hazard Codes | T+ |
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| Risk Phrases | R20/21/22;R36/37/38 |
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| Safety Phrases | S26-S36/37/39 |
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| RIDADR | UN 2810 |
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| Packaging Group | III |
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Synonyms
| MFCD00022061 |
| (+/-)-1-phenylethylisothiocyanate |
| (n)-1-phenylethyl isothiocyanate |
| (1-isothiocyanato-ethyl)-benzene |
| 1-Phenethylisothiocyanate |
