基本情報
- 標準SMILES
CCC(CO)(CO)[N+](=O)[O-]- InChIKey
YADISKICBOYXFS-UHFFFAOYSA-N- 分子式
- C5H11NO4
- 平均分子量
- 149.15 g/mol
- 単同位体質量
- 149.06880783
名称と識別子
- 優先名称
- 2-Ethyl-2-nitro-1,3-propanediol
- IUPAC
- 2-ethyl-2-nitropropane-1,3-diol
- 現地名
- 2-エチル-2-ニトロ-1,3-プロパンジオール
- 英語名
- 2-Ethyl-2-nitro-1,3-propanediol
- 分子式
- C5H11NO4
- 分子量
- 149.15
名称と別名
名称をさらに表示
データベース識別子
- CAS
597-09-1- PubChem CID
- 11696
- DTXSID
DTXSID7041417- ChEMBL
CHEMBL3185030- UNII
- 5243OT5I3L
- EC Number
- 209-893-3
- Nikkaji
- J95.069F
物性
構造計算による物性
- XLogP
- -0.6
- 極性表面積
- 86.3 Ų
- 水素結合供与体数
- 2
- 水素結合受容体数
- 4
- 回転可能結合数
- 3
- 重原子数
- 10
- 形式電荷
- 0
- 複雑度
- 115
実験および物理化学的性質
Physical Description
Liquid
Solid; [Alfa Aesar MSDS]
物理化学的性質
- 融点
- 55 · 55-56°C
- 沸点
- 270.2 °C · 270.2°C (rough estimate)
- 比重(密度)
- 1.3613 · 1.3613 (rough estimate)
- 屈折率
- 1.412 · 1.4120 (estimate)
- 酸解離定数(Pka)
- 12.83 · 12.83±0.10(Predicted)
- EPAの化学物質情報
- 2 · 2-Ethyl-2-nitro-1,3-propanediol (597-09-1)
化学的性質
化学的特性White, crystalline solid.pH 0.1M aqueous solution 5.48. Soluble in organic solvents; very soluble in water.
安全と法規制
GHS分類
GHS Classification
This chemical does not meet GHS hazard criteria for 90.5% (38 of 42) of all reports.
Not Classified;Reported as not meeting GHS hazard criteria by 38 of 42 companies (only 9.5% companies provided GHS information). For more detailed information, please visit ECHA C&L website.
Aggregated GHS information provided per 42 reports by companies from 2 notifications to the ECHA C&L Inventory.;Reported as not meeting GHS hazard criteria per 38 of 42 reports by companies.;There is 1 notification provided by 4 of 42 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.
危険有害性情報
Regulatory Information
1,3-Propanediol, 2-ethyl-2-nitro- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1,3-Propanediol, 2-ethyl-2-nitro- 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)
1,3-Propanediol, 2-ethyl-2-nitro-: Does not have an individual approval but may be used under an appropriate group standard
法規制情報
Regulatory Information
1,3-Propanediol, 2-ethyl-2-nitro- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1,3-Propanediol, 2-ethyl-2-nitro- 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)
1,3-Propanediol, 2-ethyl-2-nitro-: Does not have an individual approval but may be used under an appropriate group standard
安全データ
- tsca
- TSCA listed
- risk_code
- 36/37/38
- safety_code
- 26-36
化学と産業
用途と製造
General Manufacturing Information
All Other Basic Organic Chemical Manufacturing
1,3-Propanediol, 2-ethyl-2-nitro-: ACTIVE
応用分野
使用Organic synthesis.
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