識別子と物理属性
| CAS No. | 130786-09-3 |
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| 分子式 | C12H13N |
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| 平均分子量 | 171.24 g/mol |
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| 単同位体質量 | 171.10479942 g/mol |
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| SMILES | CCC/C=C(/C#N)c1ccccc1 |
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| InChIKey | UYBGOPSMJQAVEH-GHXNOFRVSA-N |
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| PubChem CID | 20831761 |
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| EC No. | 640-097-2 |
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化学・物理的性質
| XLogP | 3.4 |
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| 極性表面積 | 23.8 |
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| 水素結合供与体数 | 0 |
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| 水素結合受容体数 | 1 |
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| 回転可能結合数 | 3 |
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| 重原子数 | 13 |
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| 形式電荷 | 0 |
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| 複雑度 | 213 |
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| 香料 | Fragrance Ingredient (Benzeneacetonitrile, a-butylidene-, (Z)) -> IFRA transparency List |
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| Physical Description | CBI |
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安全性と法規制
| GHS 分類 | WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P270, P271, P272, P273, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P333+P317, P362+P364, P391, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 77 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
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| 規制情報 | Chemical: Benzeneacetonitrile, .alpha.-butylidene-, (.alpha.Z)-Benzeneacetonitrile, .alpha.-butylidene-, (.alpha.Z)- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzeneacetonitrile, .alpha.-butylidene-, (.alpha.Z)- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.Benzeneacetonitrile, α-butylidene-, (αZ)-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right. |
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| Hazard Classes and Categories | Acute Tox. 4 (100%) |
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