化工社化工社 化学情報印刷レポート · 研究参考用
1,2-シクロヘキサンジアミン (cis-, trans-混合物)
1,2-シクロヘキサンジアミン (cis-, trans-混合物) · 1,2-シクロヘキサンジアミン · (1S,2S)-1,2-シクロヘキサンジアミン · シクロヘキサン-1α,2β-ジアミン · 1,2-ジアミノシクロヘキサン · (1S,2S)-シクロヘキサン-1,2-ジアミン · trans-1,2-ジアミノシクロヘキサン · (1S)-1α,2β-ジアミノシクロヘキサン
識別子と物理属性
| CAS No. | 694-83-7 |
|---|---|
| 分子式 | C6H14N2 |
| 平均分子量 | 114.19 g/mol |
| 単同位体質量 | 114.11569845 g/mol |
| SMILES | NC1CCCCC1N |
| InChIKey | SSJXIUAHEKJCMH-UHFFFAOYSA-N |
| PubChem CID | 4610 |
| ChEMBL | CHEMBL1356279 |
| ChEBI | CHEBI:93778 |
| EC No. | 211-776-7 |
| DTXSID | DTXSID0027301 |
| 現地名 | 1,2-シクロヘキサンジアミン (cis-, trans-混合物) |
化学・物理的性質
| XLogP | -0.3 |
|---|---|
| 極性表面積 | 52 |
| 水素結合供与体数 | 2 |
| 水素結合受容体数 | 2 |
| 回転可能結合数 | 0 |
| 重原子数 | 8 |
| 形式電荷 | 0 |
| 複雑度 | 62.9 |
| 物質分類 | Nitrogen Compounds -> Amines, Aromatic |
| 医薬品 | Pharmaceuticals |
| 密度 | 0.952 @ 20°C0.931 g/mL at 25 °C(lit.) |
| 引火点 | Flash point > 93 °C169 °F |
| 蒸気圧 | 0.4 [mmHg]0.4 mm Hg ( 20 °C) |
| Physical Description | 1,2-diaminocyclohexane appears as a clear to light yellow liquid. Corrosive to the eyes, skin, mouth, throat and stomach. Vapors may irritate eyes.CBIDark liquid with an amine odor[CAMEO] |
| 融点 | 41-45 °C |
| 沸点 | 92-93 °C18 mm Hg(lit.) |
| 屈折率 | n20/D 1.49(lit.) |
| 貯蔵条件 | 2-8°C |
| 外観・状態 | 液体 |
| pKa（酸解離定数） | 10.76±0.70(Predicted) |
| 色 | クリア |
| pH | 11.3 (5g/l, H2O, 20℃)neutral |
| 溶解度 | 混和性 |
| BRN | 506142 |
| LogP（分配係数） | 0 at 20℃ |
| CAS データベース | 694-83-7(CAS DataBase Reference) |
| NISTの化学物質情報 | 1,2-Cyclohexanediamine(694-83-7) |
| EPAの化学物質情報 | 1,2-Cyclohexanediamine (694-83-7) |
化学的特性
clear slightly yellow to yellow liquid
安全性と法規制
| GHS 分類 | This chemical does not meet GHS hazard criteria for 1.2% (6 of 513) of reports.DangerH302+H312+H332 (16.2%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oralacute toxicity, dermalacute toxicity, inhalation]P260, P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P319, P321, P330, P333+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 513 reports by companies from 18 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 規制情報 | Chemical: 1,2-Cyclohexanediamine1,2-Cyclohexanediamine is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1,2-Cyclohexanediamine 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: 12-02-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/149031,2-Cyclohexanediamine: Does not have an individual approval but may be used under an appropriate group standard |
| 輸送ラベル（DOT） | Corrosive |
| 火災危険 | Excerpt from ERG Guide 153 [Substances - Toxic and/or Corrosive (Combustible)]: |
| 健康有害性 | Excerpt from ERG Guide 153 [Substances - Toxic and/or Corrosive (Combustible)]: |
| 有害性の概要 | A corrosive substance[CAMEO] Effects during recovery period from a 4-hour, lethal-concentration study of rats include skin lesions, discharge from the nose, and labored breathingLesions of the nasal mucosa observed in 2-week inhalation study with ratsNo other gross or histopathological changes observedConsidered a severe skin and moderate eye irritant based on studies with rabbitsNot sensitizing to skin of guinea pigsDermal LD50 (test substance 69.5% 1,6-Hexanediamine and 30.5% 1,2-Diaminocyclohexane) = 7500 mg/kg in albino rabbits and produced severe irritation with necrosis[EPA HPVIS] Observations in 28-day feeding with rats at highest tested dose (500 mg/kg) include pale discoloration of liver and increased liver enzymes |
用途
使用
1,2-Diaminocyclohexane was used in the synthesis of chiral ruthenium(IV)-oxo complexes & bicyclic pyrazine derivatives.
一般的な説明
1,2-Diaminocyclohexane undergoes non-templated reaction with homochiral as well as the racemic form of trans-1,2-diaminocyclohexane with terephthaldehyde to yield (3+3)-cyclocondensed molecular triangles. It acts as ligand and forms organotin complexes, having potential applications as metal-based antitumour drugs.