Introduction：Basic information about CAS 3694-46-0|Benzene, 1-(isothiocyanatomethyl)-4-methyl-, including its chemical name, molecular formula, synonyms, physicochemical properties, and safety information, etc.
| Common Name | Benzene, 1-(isothiocyanatomethyl)-4-methyl- |
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| CAS Number | 3694-46-0 | Molecular Weight | 163.23900 |
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| Density | 1.08 | Boiling Point | 97 °C |
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| Molecular Formula | C9H9NS | Melting Point | / |
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| MSDS | / | Flash Point | 97°C/1mm |
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Names
| Name | 4-methylbenzyl isothiocyanate |
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| Synonym | More Synonyms |
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Chemical & Physical Properties
| Density | 1.08 |
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| Boiling Point | 97 °C |
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| Molecular Formula | C9H9NS |
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| Molecular Weight | 163.23900 |
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| Flash Point | 97°C/1mm |
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| Exact Mass | 163.04600 |
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| PSA | 44.45000 |
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| LogP | 2.59780 |
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| Index of Refraction | 1.5890 |
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| InChIKey | OAXIUBJXQISJEV-UHFFFAOYSA-N |
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| SMILES | Cc1ccc(CN=C=S)cc1 |
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Toxicological Information
CHEMICAL IDENTIFICATION - RTECS NUMBER :
- NX8860000
- CHEMICAL NAME :
- Isothiocyanic acid, p-methylbenzyl ester
- CAS REGISTRY NUMBER :
- 3694-46-0
- BEILSTEIN REFERENCE NO. :
- 2082478
- LAST UPDATED :
- 199712
- DATA ITEMS CITED :
- 1
- MOLECULAR FORMULA :
- C9-H9-N-S
- MOLECULAR WEIGHT :
- 163.25
- WISWESSER LINE NOTATION :
- SCN1R D1
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#02695
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Safety Information
| Risk Phrases | R20/21/22;R36/37/38 |
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| Safety Phrases | S26-S36/37/39 |
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| RIDADR | 2810 |
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| RTECS | NX8860000 |
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| Packaging Group | III |
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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-(isothiocyanatomethyl)-4-methylbenzene |
| MFCD00041118 |
