化工社化工社 化学情報印刷レポート · 研究参考用
3,4,5-トリメトキシトルエン
3,4,5-トリメトキシトルエン · 1,2,3-トリメトキシ-5-メチルベンゼン · Benzene, 1,2,3-trimethoxy-5-methyl- · 1,2,3-Trimethoxy-5-methylbenzene · TriMethoxytoluene · 3,4,5-Trimethoxytolu · Trimethoprim Lactnte · 3,4,5-trimethoxytoluen
識別子と物理属性
| CAS No. | 6443-69-2 |
|---|---|
| 分子式 | C10H14O3 |
| 平均分子量 | 182.22 g/mol |
| 単同位体質量 | 182.0942943 g/mol |
| SMILES | COc1cc(C)cc(OC)c1OC |
| InChIKey | KCIZTNZGSBSSRM-UHFFFAOYSA-N |
| PubChem CID | 80922 |
| ChEMBL | CHEMBL156710 |
| ChEBI | CHEBI:81354 |
| EC No. | 229-239-0 |
| DTXSID | DTXSID80214683 |
| 現地名 | 3,4,5-トリメトキシトルエン |
化学・物理的性質
| XLogP | 1.8 |
|---|---|
| 極性表面積 | 27.7 |
| 水素結合供与体数 | 0 |
| 水素結合受容体数 | 3 |
| 回転可能結合数 | 3 |
| 重原子数 | 13 |
| 形式電荷 | 0 |
| 複雑度 | 135 |
| Kovats Retention Index | 140014191421143514101406.514081395.114071404.82041 |
| 融点 | 24-26 °C (lit.) |
| 沸点 | 117-118 °C/5 mmHg (lit.) |
| 密度 | 1.082 g/mL at 25 °C (lit.) |
| 屈折率 | n20/D 1.523(lit.) |
| 引火点 | 166 °F |
| 貯蔵条件 | Sealed in dry,Room Temperature |
| 外観・状態 | powder to lump to clear liquid |
| 色 | White or Colorless to Light yellow |
| 比重 | 1.082 |
| BRN | 1953791 |
| InChI | 1S/C10H14O3/c1-7-5-8(11-2)10(13-4)9(6-7)12-3/h5-6H,1-4H3 |
| InChIKey | KCIZTNZGSBSSRM-UHFFFAOYSA-N |
| SMILES | COc1cc(C)cc(OC)c1OC |
| LogP（分配係数） | 1.819 (est) |
| CAS データベース | 6443-69-2(CAS DataBase Reference) |
| NISTの化学物質情報 | Benzene, 1,2,3-trimethoxy-5-methyl-(6443-69-2) |
化学的特性
CLEAR YELLOW LIQUID
安全性と法規制
| GHS 分類 | This chemical does not meet GHS hazard criteria for 100% (107 of 107) of all reports.Not ClassifiedReported as not meeting GHS hazard criteria by 107 of 107 companies. For more detailed information, please visit ECHA C&L website.Aggregated GHS information provided per 107 reports by companies from 2 notifications to the ECHA C&L Inventory.Reported as not meeting GHS hazard criteria per 107 of 107 reports by companies.There are 0 notifications provided by 0 of 107 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: 20-10-2011 https://echa.europa.eu/registration-dossier/-/registered-dossier/7738Status: Active Update: 29-10-2013 https://echa.europa.eu/registration-dossier/-/registered-dossier/12700 |
| Hazard Classes and Categories | Not Classified |
| 水環境危害等級（WGK） | 3 |
| 税関コード | 29093090 |
| 化審法 | (3)-4659 |
| 危険表示 | Xi |
| 安全措置（S） | 23-24/25 |
| 貯蔵分類 | 10 - Combustible liquids |
用途
用途
有機合成原料。
使用
3,4,5-Trimethoxytoluene is a reagent for oxadiazolylindazole sodium channel modulators which are neuroprotective toward hippocampal neurons.