基本情報
- CAS
2749-59-9- 標準SMILES
CC1=NN(C)C(=O)C1- InChIKey
NDELSWXIAJLWOU-UHFFFAOYSA-N- 分子式
- C5H8N2O
- 平均分子量
- 112.13 g/mol
- 単同位体質量
- 112.06366288
名称と識別子
- 優先名称
- 3H-Pyrazol-3-one, 2,4-dihydro-2,5-dimethyl-
- IUPAC
- 2,5-dimethyl-4H-pyrazol-3-one
- 現地名
- 1,3-ジメチル-5-ピラゾロン
- 英語名
- 1,3-Dimethyl-5-pyrazolone
- 分子式
- C5H8N2O
- 分子量
- 112.13
名称と別名
2749-59-91,3-Dimethyl-5-pyrazolone3H-Pyrazol-3-one, 2,4-dihydro-2,5-dimethyl-2,4-DIHYDRO-2,5-DIMETHYL-3H-PYRAZOL-3-ONEDTXSID4074641NSC 304EINECS 220-389-2RefChem:505774DTXCID2037685220-389-21,3-dimethyl-1H-pyrazol-5(4H)-one2,5-dimethyl-4H-pyrazol-3-one
名称をさらに表示
1,3-ジメチル-5-ピラゾロン1,3-ジメチル-1H-ピラゾール-5(4H)-オン2,4-ジヒドロ-2,5-ジメチル-3H-ピラゾール-3-オン1,3-ジメチル-2-ピラゾリン-5-オン2,5-ジメチル-2H-ピラゾール-3(4H)-オン2,5-ジメチル-2,4-ジヒドロ-3H-ピラゾール-3-オン2,5-ジヒドロ-1,3-ジメチル-1H-ピラゾール-5-オン1,3-ジメチル-4,5-ジヒドロ-1H-ピラゾール-5-オンBUTTPARK 82\11-611,3-Dimethyl-5-pyraz1,3-DIMETHYLPYRAZOLONE1,3-diMethyl-5-pyrozolone
2,5-Dimethyl-2,4-dihydro-3H-pyrazol-3-one1,3-dimethyl-4,5-dihydro-1H-pyrazol-5-one1,3-Dimethylpyrazol-5(4H)-one1,3-Dimethyl-5-pyrazolinoneMFCD000670082-Pyrazolin-5-one, 1,3-dimethyl-1,3-dimethyl-2-pyrazolin-5-oneNSC304
データベース識別子
- CAS
2749-59-9- PubChem CID
- 17673
- DTXSID
DTXSID4074641- EC Number
- 220-389-2
- Nikkaji
- J25.258A
物性
構造計算による物性
- XLogP
- -0.3
- 極性表面積
- 32.7 Ų
- 水素結合供与体数
- 0
- 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
- 151
実験および物理化学的性質
Physical DescriptionDry Powder
物理化学的性質
- 融点
- 117 °C · 117°C
- 沸点
- 210.05 °C · 210.05°C (rough estimate)
- 比重(密度)
- 1.1524 · 1.1524 (rough estimate)
- 屈折率
- 1.473 · 1.4730 (estimate)
- 貯蔵温度
- Sealed in dry,Room Temperature
- 溶解性
- クロロホルム（微量）、DMSO（微量）、酢酸エチル（微量、超音波処理）、Met
- 外見
- 個体
- 酸解離定数(Pka)
- 2.93 · 2.93±0.50(Predicted)
- 色
- オフホワイトからライトベージュ
- 水溶解度
- ほとんど透明
- InChI
- InChI=1S/C5H8N2O/c1-4-3-5(8)7(2)6-4/h3H2,1-2H3
- InChIKey
- JXPVQFCUIAKFLT-UHFFFAOYSA-N
- SMILES
- N1=C(C)CC(=O)N1C
- CAS データベース
- 2749 · 2749-59-9(CAS DataBase Reference)
- NISTの化学物質情報
- 3 H-Pyrazol-3-one, · 3H-Pyrazol-3-one, 2,4-dihydro-2,5-dimethyl-(2749-59-9)
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
Warning
H302 (76%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (24%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H341 (76%): Suspected of causing genetic defects [Warning Germ cell mutagenicity]；H412 (98%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
P203, P264, P264+P265, P270, P273, P280, P301+P317, P302+P352, P305+P351+P338, P318, P321, P330, P332+P317, P337+P317, P362+P364, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 50 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；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
3H-Pyrazol-3-one, 2,4-dihydro-2,5-dimethyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 3H-Pyrazol-3-one, 2,4-dihydro-2,5-dimethyl- 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)
PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
Status: Active Update: 16-01-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/21846
Hazard Classes and CategoriesAcute Tox. 4 (76%)；Skin Irrit. 2 (24%)；Eye Irrit. 2 (100%)；Muta. 2 (76%)；Aquatic Chronic 3 (98%)
法規制情報
化学と産業
用途と製造
U.S. Production2023: 250,000 - <550,000 lb；2022: 250,000 - <550,000 lb；2021: 250,000 - <550,000 lb；2020: 250,000 - <550,000 lb
Industry UsesIntermediate
General Manufacturing Information
Pesticide, Fertilizer, and Other Agricultural Chemical Manufacturing
3H-Pyrazol-3-one, 2,4-dihydro-2,5-dimethyl-: ACTIVE
応用分野
用途有機合成原料。
使用1,3-Dimethyl-5-pyrazolone (cas# 2749-59-9) is a compound useful in organic synthesis.
上流・下流製品情報
上流原料
下流製品
関連反応
10 件
化合物ノート
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