化工社化工社 化学情報印刷レポート · 研究参考用
3,5-ルチジン
3,5-ルチジン · 3,5-ジメチルピリジン · 3，5ルチジン · 3,5‐ルチジン · 3,5-DIMETHYLPYRIDINE · 35L · Lutidine,98% · 3,5-LUTIDINE
識別子と物理属性
| CAS No. | 591-22-0 |
|---|---|
| 分子式 | C7H9N |
| 平均分子量 | 107.15 g/mol |
| 単同位体質量 | 107.07349929 g/mol |
| SMILES | Cc1cncc(C)c1 |
| InChIKey | HWWYDZCSSYKIAD-UHFFFAOYSA-N |
| PubChem CID | 11565 |
| EC No. | 209-708-6 |
| DTXSID | DTXSID5052254 |
| 現地名 | 3,5-ルチジン |
化学・物理的性質
| XLogP | 1.8 |
|---|---|
| 極性表面積 | 12.9 |
| 水素結合供与体数 | 0 |
| 水素結合受容体数 | 1 |
| 回転可能結合数 | 0 |
| 重原子数 | 8 |
| 形式電荷 | 0 |
| 複雑度 | 62 |
| 蒸気圧 | 1.74 [mmHg]1.5 mm Hg ( 20 °C) |
| Physical Description | LiquidColorless liquid with an unpleasant odor[Alfa Aesar MSDS] |
| Kovats Retention Index | 957.7947.4963964952954974965972987951917924.4980970978.9980.5963.5961.4966967.7155.01141014151419139113901414140014051408 |
| 融点 | -9 °C (lit.) |
| 沸点 | 169-170 °C (lit.) |
| 密度 | 0.939 g/mL at 25 °C (lit.) |
| 屈折率 | n20/D 1.504(lit.) |
| 引火点 | 128 °F |
| 貯蔵条件 | 2-8°C |
| 外観・状態 | 液体 |
| pKa（酸解離定数） | 6.15(at 25℃) |
| 色 | クリアイエロー |
| 溶解度 | 33g/L（20℃） |
| 比熱容量 | Cp(liquid): 1.72 J/(g·K), at 25℃ |
| BRN | 105682 |
| ヘンリー定数 | 1.4×100 mol/(m3Pa) at 25℃, Andon et al. (1954) |
| InChI | 1S/C7H9N/c1-6-3-7(2)5-8-4-6/h3-5H,1-2H3 |
| InChIKey | HWWYDZCSSYKIAD-UHFFFAOYSA-N |
| SMILES | Cc1cncc(C)c1 |
| LogP（分配係数） | 1.780 |
| CAS データベース | 591-22-0(CAS DataBase Reference) |
| NISTの化学物質情報 | Pyridine, 3,5-dimethyl-(591-22-0) |
| EPAの化学物質情報 | 3,5-Dimethylpyridine (591-22-0) |
化学的特性
CLEAR YELLOW LIQUID
安全性と法規制
| GHS 分類 | DangerH226 (100%): Flammable liquid and vapor [Warning Flammable liquids]H301+H331 (18.8%): Toxic if swallowed or if inhaled [Danger Acute toxicity, oralacute toxicity, inhalation]H301 (71.8%): Toxic if swallowed [Danger Acute toxicity, oral]H302 (28.2%): Harmful if swallowed [Warning Acute toxicity, oral]H311 (48.3%): Toxic in contact with skin [Danger Acute toxicity, dermal]H312 (51%): Harmful in contact with skin [Warning Acute toxicity, dermal]H314 (32.2%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]H315 (67.8%): Causes skin irritation [Warning Skin corrosion/irritation]H317 (10.7%): May cause an allergic skin reaction [Warning Sensitization, Skin]H318 (96%): Causes serious eye damage [Danger Serious eye damage/eye irritation]H330 (10.7%): Fatal if inhaled [Danger Acute toxicity, inhalation]H331 (24.2%): Toxic if inhaled [Danger Acute toxicity, inhalation]H332 (63.8%): Harmful if inhaled [Warning Acute toxicity, inhalation]H335 (77.2%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]P210, P233, P240, P241, P242, P243, P260, P261, P262, P264, P264+P265, P270, P271, P272, P280, P284, P301+P316, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P317, P319, P320, P321, P330, P332+P317, P333+P317, P361+P364, P362+P364, P363, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 149 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.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 | Chemical: Pyridine, 3,5-dimethyl-Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)Pyridine, 3,5-dimethyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Pyridine, 3,5-dimethyl- 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)Status: Active Update: 18-12-2013 https://echa.europa.eu/registration-dossier/-/registered-dossier/106083,5-Dimethylpyridine: Does not have an individual approval but may be used under an appropriate group standard |
| 有害性の概要 | A skin and strong eye irritantToxic by ingestion and inhalationHarmful by skin absorption[Alfa Aesar MSDS] See Pyridine. |
| Hazard Classes and Categories | Flam. Liq. 3 (100%)Acute Tox. 3 (71.8%)Acute Tox. 4 (28.2%)Acute Tox. 3 (48.3%)Acute Tox. 4 (51%)Skin Corr. 1B (32.2%)Skin Irrit. 2 (67.8%)Skin Sens. 1B (10.7%)Eye Dam. 1 (96%)Acute Tox. 2 (10.7%)Acute Tox. 3 (24.2%)Acute Tox. 4 (63.8%)STOT SE 3 (77.2%) |
| F | 8 |
| 水環境危害等級（WGK） | 3 |
| TSCA 収載状態 | TSCA listed |
| 輸送番号（UN） | UN 1993 3/PG 3 |
| 税関コード | 29333999 |
| 危険文句（R） | 10-20/21/22-36/37/38-41-34-23/25-21 |
| 化審法 | (5)-712 |
| 消防法 | 危-4-2-III |
| 危険表示 | Xn,F,Xi,T |
| hazard_note | Irritant/Flammable |
| 安全措置（S） | 16-26-36-36/37-45-36/37/39 |
| 危険等級 | 3Acute Tox. 3 DermalAcute Tox. 3 InhalationAcute Tox. 4 OralEye Dam. 1Flam. Liq. 3Skin Corr. 1B |
| 包装等級 | III |
| 貯蔵分類 | 3 - Flammable liquids |
用途
使用
3,5-Lutidine is a reactant used in the synthesis of phthalazine and pyrazine compounds, as well as other pharmaceuticals.
製法・合成法
純化方法
Dry 3,5-lutidine with sodium and fractionally distil it through a Todd column (p 11) packed with glass helices. Dissolve (100mL) in dilute HCl (1:4) and steam distil this until 1L of distillate is collected. Excess conc NaOH is added to the residue which is again steam distilled. The base is extracted from the distillate, using diethyl ether. The extract is dried over K2CO3, and distilled. It is then fractionally crystallised by partial freezing. The hydrochloride has m 229o(sublimes at 190-231o), and the picrate has m 242-243o(dec, from H2O), 249-250o(dec, from AcOH). [Beilstein 20 II 161, 20 III/IV 2788, 20/6 V 60.]