2-エチル-2-ニトロ-1,3-プロパンジオール

2-Ethyl-2-nitro-1,3-propanediol

HCID 11696CAS 597-09-1

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

2-ETHYL-2-NITRO-1,3-PROPANEDIOL597-09-12-Nitro-2-ethyl-1,3-propanediol1,3-Propanediol, 2-ethyl-2-nitro-2-Ethyl-2-nitropropanediolDTXSID7041417NSC 2024EINECS 209-893-3UNII-5243OT5I3LBRN 1705448AI3-022575243OT5I3L
名称をさらに表示
2-エチル-2-ニトロ-1,3-プロパンジオール2-ニトロ-2-エチル-1,3-プロパンジオールNEPDAURORA KA-5722-ethyl-2-nitro-3-propanediol2-ethyl-2-nitropropan-1,3-diol2-ethyl-2-nitropropane-1,3-diol
NSC-2024DTXCID50214174-01-00-02550 (Beilstein Handbook Reference)ETHYL-2-NITRO-1,3-PROPANEDIOL, 2-2Ethyl2nitropropanediolRefChem:868762Ethyl2nitropropane1,3diol2Nitro2ethyl1,3propanediol

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

実験および物理化学的性質

Vapor Pressure0.0000865 [mmHg]
Physical Description · 2 件

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 · 3 件

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 · 2 件

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

Hazards SummaryAn irritant; [Alfa Aesar MSDS] See Trimethylolethane trinitrate. See 2-Hydroxymethyl-2-nitro-1,3-propanediol.
Hazard Classes and CategoriesNot Classified

法規制情報

Regulatory Information · 2 件

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

U.S. Production2023: 210,296 lb;2022: 285,812 lb;2021: 60,438 lb
Industry UsesIntermediate
General Manufacturing Information · 2 件

All Other Basic Organic Chemical Manufacturing

1,3-Propanediol, 2-ethyl-2-nitro-: ACTIVE

応用分野

使用Organic synthesis.

サプライヤー3 社

上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
Alfa Chemistry+1-5166625404 · [email protected]
陕西缔都医药化工有限公司029-029-81120477 17792793610 · [email protected]

関連反応

3 件

関連ノート

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