基本情報
- CAS
625-84-3- 標準SMILES
Cc1ccc(C)[nH]1- InChIKey
PAPNRQCYSFBWDI-UHFFFAOYSA-N- 分子式
- C6H9N
- 平均分子量
- 95.14 g/mol
- 単同位体質量
- 95.07349929
名称と識別子
- 優先名称
- 2,5-Dimethylpyrrole
- IUPAC
- 2,5-dimethyl-1H-pyrrole
- 現地名
- 2,5-ジメチルピロール
- 英語名
- 2,5-Dimethyl-1H-pyrrole
- 分子式
- C6H9N
- 分子量
- 95.14
名称と別名
2,5-Dimethyl-1H-pyrrole625-84-32,5-DIMETHYLPYRROLE1H-Pyrrole, 2,5-dimethyl-Pyrrole, 2,5-dimethyl-MZ3OYF5521NSC-4507DTXSID40211552RefChem:444609DTXCID70134043210-913-82,5-Dimethylazole
名称をさらに表示
2,5-ジメチルピロール2,5-ジメチル-1H-ピロール2,5-ジメチルピロル2,5-ジメチルピロ-ルDimethylpyrrole2,5-dimethyl-pyrrol2,5-DMP2,5-dimethyl-1h-pyrrol2,5-1H-dimethylpyrrole2,5-DIMETHYPYRROLE2,5-bimethylpyrrol2,5-DIMETHYLPYROLE
Pyrrole,2,5-dimethylMFCD000052232,5-dimethyl-pyrrolePolypyrrole (Undoped, Deprotonated)2,5-Dimethylpyrrole, 98%2,5-DIMETHYL PYRROLEPyrrole,5-dimethyl-2, 5-Dimethylpyrrole
データベース識別子
- CAS
625-84-3- PubChem CID
- 12265
- DTXSID
DTXSID40211552- ChEMBL
CHEMBL3901947- ChEBI
CHEBI:185789- UNII
- MZ3OYF5521
- EC Number
- 210-913-8
- Nikkaji
- J95.507H
物性
構造計算による物性
- XLogP
- 1.5
- 極性表面積
- 15.8 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 0
- 回転可能結合数
- 0
- 重原子数
- 7
- 形式電荷
- 0
- 複雑度
- 53
実験および物理化学的性質
LogP1.47
Boiling Point168.00 to 171.00 °C. @ 740.00 mm Hg
Melting Point7.7 °C
Vapor Pressure0.8 [mmHg]
Physical Description
Liquid
Melting point = 7.7 deg C; [ChemIDplus] Liquid; [Aldrich MSDS]
Liquid
Kovats Retention Index
898；890；898；900；900；902
937；867
1589；1579；1589；1590；1600；1610；1635；1608.3；1601
物理化学的性質
- 融点
- 6.5 °C · 6.5°C
- 沸点
- 165 °C/740 · 165 °C/740 mmHg (lit.)
- 比重(密度)
- 0.935 g/mL · 0.935 g/mL at 25 °C (lit.)
- 蒸気圧
- 44 · 44-490Pa at 20-50℃
- 屈折率
- 20 · n20/D 1.505(lit.)
- 闪点
- 130 °F · 130 °F
- 貯蔵温度
- Keep in dark place,Sealed in dry,Room Temperature
- 水溶解度
- Insoluble in water
安全と法規制
GHS分類
GHS Classification
Danger
H226 (99.8%): Flammable liquid and vapor [Warning Flammable liquids]；H301 (99.8%): Toxic if swallowed [Danger Acute toxicity, oral]
P210, P233, P240, P241, P242, P243, P264, P270, P280, P301+P316, P303+P361+P353, P321, P330, P370+P378, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1564 reports by companies from 6 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
Chemical: 1H-Pyrrole, 2,5-dimethyl-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
1H-Pyrrole, 2,5-dimethyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1H-Pyrrole, 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: 28-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/25447
1H-Pyrrole, 2,5-dimethyl-: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryCauses somnolence, dyspnea, and diarrhea in oral lethal-dose studies of rats; [RTECS] A skin and strong eye irritant; Toxic by ingestion and skin absorption; Highly toxic by inhalation; [Aldrich MSDS]
Hazard Classes and CategoriesFlam. Liq. 3 (99.8%)；Acute Tox. 3 (99.8%)
毒性情報
化学と産業
薬理情報
Cellular LocationsCytoplasm；Extracellular
用途と製造
UsesUsed as flavoring agent or adjuvant; [FDA]
U.S. Production2023: 50,000 - <250,000 lb；2022: 50,000 - <250,000 lb；2021: <50,000 lb；2020: 50,000 - <250,000 lb
Industry UsesCatalyst
General Manufacturing Information
Petrochemical Manufacturing
1H-Pyrrole, 2,5-dimethyl-: ACTIVE
応用分野
用途有機合成原料。
上流・下流製品情報
上流原料
下流製品
関連反応
27 件
化合物ノート
読み込み中…