化工社化工社 化学情報印刷レポート · 研究参考用
HCID 53172作成日：2026年10月27日
1,3-ビス(イソシアナトメチル)シクロヘキサン (cis-, trans-混合物)
1,3-ビス(イソシアナトメチル)シクロヘキサン (cis-, trans-混合物) · シクロヘキサン-1,3-ジイルビスメチレンビスイソシアナート · (シクロヘキサン-1,3-ジイル)ビスメチレンビスイソシアナート · (1,3-シクロヘキサンジイル)ビス(メチレン)ジイソシアナート · シクロヘキサン-1,3-ジイルビスメチレンジイソシアナート · 1,3-シクロヘキサンジイルビスメチレンジイソシアナート · 1,3-シクロヘキサンジイルビス(メチレン)ジイソシアナート · 1,3-ビス(イソシアナトメチル)シクロヘキサン
https://huagongshe.com/ja/chemical/53172
識別子と物理属性
| CAS No. | 38661-72-2 |
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| 分子式 | C10H14N2O2 |
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| 平均分子量 | 194.23 g/mol |
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| 単同位体質量 | 194.10552769 g/mol |
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| SMILES | O=C=NCC1CCCC(CN=C=O)C1 |
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| InChIKey | XSCLFFBWRKTMTE-UHFFFAOYSA-N |
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| PubChem CID | 53172 |
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| ChEMBL | CHEMBL3184736 |
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| EC No. | 609-567-4 |
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| DTXSID | DTXSID6044933 |
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| 現地名 | 1,3-ビス(イソシアナトメチル)シクロヘキサン (cis-, trans-混合物) |
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化学・物理的性質
| XLogP | 3.7 |
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| 極性表面積 | 58.9 |
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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 | 4 |
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| 回転可能結合数 | 4 |
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| 重原子数 | 14 |
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| 形式電荷 | 0 |
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| 複雑度 | 239 |
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| Food Contact Substances | FCS -> FDA Inventory of Food Contact Substances Listed in 21 CFR |
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| 沸点 | 294.4±13.0 °C(Predicted) |
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| 密度 | 1.101 g/mL at 25 °C (lit.) |
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| 蒸気圧 | 0.4 mm Hg ( 98 °C) |
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| 屈折率 | n20/D 1.485(lit.) |
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| 引火点 | >230 °F |
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| 貯蔵条件 | 0-10°C |
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| 外観・状態 | clear liquid |
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| 色 | Colorless to Almost colorless |
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| InChI | 1S/C10H14N2O2/c13-7-11-5-9-2-1-3-10(4-9)6-12-8-14/h9-10H,1-6H2 |
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| InChIKey | XSCLFFBWRKTMTE-UHFFFAOYSA-N |
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| SMILES | O=C=NCC1CCCC(CN=C=O)C1 |
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| LogP（分配係数） | 3.92 at 25℃ and pH7 |
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| EPAの化学物質情報 | 1,3-Bis(methylisocyanate)cyclohexane (38661-72-2) |
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安全性と法規制
| GHS 分類 | DangerH302 (98.3%): Harmful if swallowed [Warning Acute toxicity, oral]P233, P260, P261, P264, P264+P265, P270, P271, P272, P273, P280, P284, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P320, P321, P330, P332+P317, P333+P317, P337+P317, P342+P316, P362+P364, P363, P403, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 60 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
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| 規制情報 | Chemical: Cyclohexane, 1,3-bis(isocyanatomethyl)-Status: Active Update: 13-07-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/27064 |
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| 輸送ラベル（DOT） | Poison |
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| 火災危険 | Excerpt from ERG Guide 156 [Substances - Toxic and/or Corrosive (Combustible / Water-Sensitive)]: |
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| 健康有害性 | Excerpt from ERG Guide 156 [Substances - Toxic and/or Corrosive (Combustible / Water-Sensitive)]: |
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| 反応性グループ | Isocyanates and Isothiocyanates |
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| Reactivity Profile | Isocyanates and thioisocyanates, such as 1,3-BIS(METHYLISOCYANATE)CYCLOHEXANE, are incompatible with many classes of compounds, reacting exothermically to release toxic gases. Reactions with amines, aldehydes, alcohols, alkali metals, ketones, mercaptans, strong oxidizers, hydrides, phenols, and peroxides can cause vigorous releases of heat. Acids and bases initiate polymerization reactions in these materials. Some isocyanates react with water to form amines and liberate carbon dioxide. Base-catalysed reactions of isocyanates with alcohols should be carried out in inert solvents. Such reactions in the absence of solvents often occur with explosive violence [Wischmeyer(1969)]. |
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| Air and Water Reactions | No rapid reaction with air. No rapid reaction with water. |
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| Hazard Classes and Categories | Acute Tox. 4 (98.3%) |
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| 消火 | Excerpt from ERG Guide 156 [Substances - Toxic and/or Corrosive (Combustible / Water-Sensitive)]: |
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| 応急処置 | Excerpt from ERG Guide 156 [Substances - Toxic and/or Corrosive (Combustible / Water-Sensitive)]: |
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