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(3-メトキシフェニル)アセトニトリル
(m-メトキシフェニル)アセトニトリル · 3-メトキシベンゼンアセトニトリル · (3-メトキシフェニル)アセトニトリル · 3-メトキシフェニルアセトニトリル · 3-メトキシベンジルシアニド · 3メトキシフェニルアセトニトリル · ｍメトキシベンジルシアナイド · (3‐メトキシフェニル)アセトニトリル
識別子と物理属性
| CAS No. | 19924-43-7 |
|---|---|
| 分子式 | C9H9NO |
| 平均分子量 | 147.17 g/mol |
| 単同位体質量 | 147.06841391 g/mol |
| SMILES | COc1cccc(CC#N)c1 |
| InChIKey | LXKNAUOWEJWGTE-UHFFFAOYSA-N |
| PubChem CID | 88310 |
| ChEMBL | CHEMBL2228958 |
| ChEBI | CHEBI:194899 |
| EC No. | 243-428-5 |
| DTXSID | DTXSID60173704 |
| 現地名 | (3-メトキシフェニル)アセトニトリル |
化学・物理的性質
| XLogP | 1.5 |
|---|---|
| 極性表面積 | 33 |
| 水素結合供与体数 | 0 |
| 水素結合受容体数 | 2 |
| 回転可能結合数 | 2 |
| 重原子数 | 11 |
| 形式電荷 | 0 |
| 複雑度 | 158 |
| Kovats Retention Index | 1379.41372 |
| 融点 | 8C |
| 沸点 | 164-165 °C/20 mmHg (lit.) |
| 密度 | 1.054 g/mL at 25 °C (lit.) |
| 屈折率 | n20/D 1.5402(lit.) |
| 引火点 | 221 °F |
| 貯蔵条件 | Sealed in dry,Room Temperature |
| 溶解度 | クロロホルム、メタノール不溶性 |
| 外観・状態 | 液体 |
| 色 | 無色透明～微黄色透明 |
| BRN | 1865539 |
| InChI | InChI=1S/C9H9NO/c1-11-9-4-2-3-8(7-9)5-6-10/h2-4,7H,5H2,1H3 |
| InChIKey | LXKNAUOWEJWGTE-UHFFFAOYSA-N |
| SMILES | C1(CC#N)=CC=CC(OC)=C1 |
| CAS データベース | 19924-43-7(CAS DataBase Reference) |
| NISTの化学物質情報 | (3-Methoxyphenyl)acetonitrile(19924-43-7) |
化学的特性
clear colorless to slightly yellow liquid
安全性と法規制
| GHS 分類 | This chemical does not meet GHS hazard criteria for 1.8% (1 of 56) of reports.DangerH301 (28.6%): Toxic if swallowed [Danger Acute toxicity, oral]H311 (16.1%): Toxic in contact with skin [Danger Acute toxicity, dermal]H315 (75%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (75%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H330 (16.1%): Fatal if inhaled [Danger Acute toxicity, inhalation]H335 (73.2%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]P260, P261, P262, P264, P264+P265, P270, P271, P280, P284, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P319, P320, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 56 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Reported as not meeting GHS hazard criteria per 1 of 56 reports by companies.There are 7 notifications provided by 55 of 56 reports by companies with hazard statement code(s).Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| 規制情報 | Status: Active Update: 19-05-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/19545(3-Methoxyphenyl)acetonitrile: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Acute Tox. 3 (28.6%)Acute Tox. 3 (16.1%)Skin Irrit. 2 (75%)Eye Irrit. 2A (75%)Acute Tox. 2 (16.1%)STOT SE 3 (73.2%) |
| 水環境危害等級（WGK） | 3 |
| 輸送番号（UN） | 3276 |
| 税関コード | 29269095 |
| 危険文句（R） | 20/21/22-36/37/38 |
| 化審法 | (3)-1786 |
| 消防法 | 危-4-3-III |
| 危険表示 | Xn,Xi |
| hazard_note | Irritant |
| 安全措置（S） | 26-37/39-36 |
| 危険等級 | 6.1 |
| 包装等級 | III |
| 毒劇物取締法 | 劇物 |
| 貯蔵分類 | 10 - Combustible liquids |
用途
使用
3-Methoxyphenylacetonitrile is used in the synthesis of isoflavones which inhibit epithelial cell proliferation and induce apoptosis in vitro.