基本情報
- CAS
1854-23-5- 標準SMILES
CCC(CN1CCOCC1)(CN1CCOCC1)[N+](=O)[O-]- InChIKey
XPGDDCOXMUFUCB-UHFFFAOYSA-N- 分子式
- C13H25N3O4
- 平均分子量
- 287.36 g/mol
- 単同位体質量
- 287.18450629
概要
4,4'-(ethyl-2-nitropropane-1,3-diyl)bismorpholine is a C-nitro compound that is a bismorpholine consisting of two morpholinomethyl groups bonded to C-1 of 1-nitropropane. It has a role as an allergen. It is a C-nitro compound and a member of morpholines.
名称と識別子
- 優先名称
- 4,4'-(2-Ethyl-2-nitro-1,3-propanediyl)bismorpholine
- IUPAC
- 4-[2-(morpholin-4-ylmethyl)-2-nitrobutyl]morpholine
- 現地名
- 4,4'-(2-エチル-2-ニトロ-1,3-プロパンジイル)ビスモルホリン
- 英語名
- 4,4'-(2-ethyl-2-nitropropane-1,3-diyl)bismorpholine
- 分子式
- C13H25N3O4
- 分子量
- 287.36
名称と別名
1854-23-54,4'-(2-ETHYL-2-NITROTRIMETHYLENE)DIMORPHOLINE4,4'-(2-Ethyl-2-nitropropane-1,3-diyl)bismorpholine4-[2-(morpholin-4-ylmethyl)-2-nitrobutyl]morpholine4,4'-(ethyl-2-nitropropane-1,3-diyl)bismorpholineEINECS 217-450-0LKD3T9KQ74Morpholine, 4,4'-(2-ethyl-2-nitro-1,3-propanediyl)bis-CHEBI:55483Morpholine, 4,4'-(2-ethyl-2-nitrotrimethylene)di-4,4'-(2-Ethyl-2-nitro-1,3-propanediyl)bismorpholineJ86.549D
名称をさらに表示
2-エチル-1,3-ジモルホリノ-2-ニトロプロパン4,4'-(2-エチル-2-ニトロ-1,3-プロパンジイル)ビスモルホリン4,4'-(2-エチル-2-ニトロトリメチレン)ジモルホリン4,4′-(2-エチル-2-ニトロトリメチレン)ジモルホリン4-[2-(モルホリノメチル)-2-ニトロブチル]モルホリン4,4′-(2-エチル-2-ニトロ-1,3-プロパンジイル)ビスモルホリン4-{2-[(モルホリン-4-イル)メチル]-2-ニトロブチル}モルホリン4,4-(2-ethyl-2-nitrotrimethylene)2-Ethyl-1,3-dimorpholino-2-nitropropane4,4-(2-Ethyl-2-nitrotrimethylene) dimorpholineMorpholine, 4,4-(2-ethyl-2-nitro-1,3-propanediyl)bis-
物性
構造計算による物性
- XLogP
- 0.1
- 極性表面積
- 70.8 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 6
- 回転可能結合数
- 5
- 重原子数
- 20
- 形式電荷
- 0
- 複雑度
- 289
実験および物理化学的性質
Chemical ClassesNitrogen Compounds -> Morpholines
Physical Description2% active ingredient of Bioban P-147; [Reference #1]
物理化学的性質
- 沸点
- 349.65 °C · 349.65°C (rough estimate)
- 比重(密度)
- 1.135 · 1.135±0.06 g/cm3(Predicted)
- 酸解離定数(Pka)
- 5.62 · 5.62±0.10(Predicted)
- EPAの化学物質情報
- 4 · 4,4'-(2-Ethyl-2-nitrotrimethylene)dimorpholine (1854-23-5)
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
Danger
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P262, P264, P264+P265, P270, P272, P273, P280, P301+P317, P302+P352, P305+P354+P338, P316, P317, P321, P330, P332+P317, P333+P317, P361+P364, P362+P364, P391, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 20 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Regulatory Information
Chemical: Morpholine, 4,4'-(2-ethyl-2-nitro-1,3-propanediyl)bis-
Morpholine, 4,4'-(2-ethyl-2-nitro-1,3-propanediyl)bis-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Hazards Summary
Allergic contact dermatitis reported in machinists; Bioban P-1487 is a mixture of two sensitizers: 4-(2-nitrobutyl)morpholine (2224-44-4) and 4,4'-(2-ethyl-2-nitro-1,3-propanediyl)-bis morpholine (1854-23-5); [Kanerva, p. 1758-2] See Bioban P-1487. See 4-(2-Nitrobutyl)morpholine.
Hazard Classes and CategoriesAcute Tox. 4 (100%)
安全と保護具
Exposure Control and Personal Protection0.5 [ppm]
毒性情報
Adverse EffectsSkin Sensitizer - An agent that can induce an allergic reaction in the skin.
化学と産業
用途と製造
Uses
Bioban P-1487: Used as an antimicrobial for industrial processes and water systems (metal working fluids, oil and fuel storage tank bottom water, diesel oil, fuel oil, kerosene, and gasoline) and as a materials preservative (metal die cast lubricants, corrosion inhibiting metal coatings, mold release agents in plastics manufacture, and fuel conditioners for diesel engines); [Reference #1]
Metal Preparation and Pouring [Category: Foundry]
応用分野
使用4,4-(2-Ethyl-2-nitrotrimethylene)-dimorpholine is a preservative for use in cooling fluids, crude oil, diesel fuel, heating oil, etc. (20% in Bioban P 1487).
サプライヤー1 社
陕西缔都医药化工有限公司029-029-81120477 17792793610 · [email protected]
補足説明
定義ChEBI: A C-nitro compound that is a bismorpholine consisting of two morpholinomethyl groups bonded to C-1 of 1-nitropropane.
関連反応
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化合物ノート
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