基本情報
- 標準SMILES
O=C1NCCN1- InChIKey
YAMHXTCMCPHKLN-UHFFFAOYSA-N- 分子式
- C3H6N2O
- 平均分子量
- 86.09 g/mol
- 単同位体質量
- 86.04801282
名称と識別子
- 優先名称
- 2-Imidazolidinone
- IUPAC
- imidazolidin-2-one
- 現地名
- 2-イミダゾリジノン
- 英語名
- 2-Imidazolidone
- 分子式
- C3H6N2O
- 分子量
- 86.09
名称と別名
名称をさらに表示
データベース識別子
- CAS
120-93-4- PubChem CID
- 8453
- DTXSID
DTXSID0020602- ChEMBL
CHEMBL12034- ChEBI
CHEBI:37001- UNII
- 2K48456N55
- EC Number
- 204-436-4
- Nikkaji
- J9.352A
物性
構造計算による物性
- XLogP
- -1.3
- 極性表面積
- 41.1 Ų
- 水素結合供与体数
- 2
- 水素結合受容体数
- 1
- 回転可能結合数
- 0
- 重原子数
- 6
- 形式電荷
- 0
- 複雑度
- 63
実験および物理化学的性質
Color/Form
NEEDLES FROM CHLOROFORM
WHITE LUMPY POWDER
Solubility
VERY SOL IN WATER & IN HOT ALC; DIFFICULTLY SOL IN ETHER
SLIGHTLY SOL IN CHLOROFORM
Physical Description
CBI; Liquid
White odorless solid; [Hawley] Light yellow crystals; [Aldrich MSDS]
物理化学的性質
- 融点
- 129 · 129-132 °C (lit.)
- 沸点
- 158.75 °C · 158.75°C (rough estimate)
- 比重(密度)
- 1.153 · 1.1530 (rough estimate)
- 蒸気圧
- 0.002 Pa · 0.002Pa at 20℃
- 屈折率
- 1.511 · 1.5110 (estimate)
- 闪点
- 265 °C · 265°C
- 貯蔵温度
- Sealed in dry,Room Temperature
- 外見
- 粉末または結晶性粉末
- 酸解離定数(Pka)
- 14.58 · 14.58±0.20(Predicted)
- 色
- ホワイトからオフホワイト
- 臭い (Odor)
- 無臭
- 水溶解度
- 溶ける
- Merck
- 14 · 14,4914
- BRN
- 106252 · 106252
- 化粧品成分の機能
- 香料香料
- InChI
- 1S/C3H6N2O/c6-3-4-1-2-5-3/h1-2H2,(H2,4,5,6)
- InChIKey
- YAMHXTCMCPHKLN-UHFFFAOYSA-N
- SMILES
- O=C1NCCN1
- LogP
- -1.16 at · -1.16 at 25℃
- CAS データベース
- 120 · 120-93-4(CAS DataBase Reference)
- NISTの化学物質情報
- 2 · 2-Imidazolidinone(120-93-4)
- EPAの化学物質情報
- 2 · 2-Imidazolidinone (120-93-4)
化学的性質
化学的特性White to off-white solid
安全と法規制
GHS分類
GHS Classification
This chemical does not meet GHS hazard criteria for 0.1% (1 of 857) of reports.
Warning
H319 (99.9%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H361 (13%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity];H373 (24.3%): May causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure]
P203, P260, P264+P265, P280, P305+P351+P338, P318, P319, P337+P317, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 857 reports by companies from 14 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Reported as not meeting GHS hazard criteria per 1 of 857 reports by companies.;There are 13 notifications provided by 856 of 857 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
Chemical: 2-Imidazolidinone
Commission Regulation No 844/2012
2-Imidazolidinone is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 2-Imidazolidinone 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)
Status: Active Update: 15-06-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/12504
Ethylene urea: Does not have an individual approval but may be used under an appropriate group standard
毒性情報
Plant Concentrations
MANCOZEB, 2-IMIDAZOLINE & ETHYLENEUREA RESIDUES WERE DETERMINED IN TOMATO & POTATO CROPS AFTER FIELD TREATMENT WITH MANCOZEB. LOW LEVELS (LESS THAN 0.04 PPM) OF ETHYLENEUREA WERE PRESENT IN TOMATOES UP TO 28 DAYS AFTER SPRAYING. ETHYLENEUREA WAS NOT DETECTABLE IN POTATO TUBERS.
Non-Human Toxicity Excerpts
ETHYLENEUREA INDUCED CANCER IN RATS & MICE WHEN ADDED TO FOOD WITH SODIUM NITRITE.
EFFECTS OF 0.125-2.0 MG/ML ETHYLENEUREA IN VITRO ON XENOPUS LAEVIS SPERMATOZOA PRODUCED HIGH YIELDS OF ABNORMAL EMBRYO.
IN SALMONELLA TYPHIMURIUM HIS G-46, ETHYLENEUREA SHOWED RELATIVE MUTAGENIC ACTIVITY OF 0.9, WITH ACTIVITY DUE TO SPONTANEOUS REVERSIONS BEING 1.0.
SINGLE DOSE (480 MG/KG INTRAGASTRICALLY) OF ETHYLENEUREA WAS ADMINISTERED TO FEMALE WISTAR RATS ON DAY 12 OR 13 OF GESTATION. IT WAS NEITHER MATERNALLY TOXIC NOR TERATOGENIC (ALTHOUGH MINOR SKELETAL CHANGES WERE PRESENT).
法規制情報
Regulatory Information
Chemical: 2-Imidazolidinone
Commission Regulation No 844/2012
2-Imidazolidinone is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 2-Imidazolidinone 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)
Status: Active Update: 15-06-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/12504
Ethylene urea: Does not have an individual approval but may be used under an appropriate group standard
安全データ
- wgk
- 1
- tsca
- TSCA listed
- rtecs
- NJ0570000
- 毒性
- mouse,LD50,intraperitoneal,500mg/kg (500mg/kg),European Journal of Medicinal Chemistry--Chimie Therapeutique. Vol. 17, Pg. 235, 1982.
- hs_code
- 29339900
- risk_code
- 36/37/38
- 化審法
- (2)-1736, (5)-431
- hazard_code
- Xi
- safety_code
- 26
- Hazard Classifications
- Eye Irrit. 2STOT RE 2
- ストレージクラス
- 11 - Combustible Solids
- 有毒物質データの
- 120-93-4(Hazardous Substances Data)
化学と産業
薬理情報
Metabolism/Metabolites
METABOLISM STUDY IN RATS INDICATES THAT DEHYDROGENATION OF (14)C-ETHYLENEUREA IS EXTENSIVE YIELDING IMIDAZOLE AS MAJOR URINARY METABOLITE. COMPOUND WAS ADMINISTRATED ORALLY.
IN MICE TREATED ORALLY WITH (14)C-LABELED ETHYLENETHIOUREA, ETHYLENEBISDIISOTHIOCYANATO SULFIDE, MANEB, & ZINEB, ETHYLENEUREA WAS A URINARY METABOLITE.
用途と製造
Uses
Used to make high polymers, plasticizers, lacquers, adhesives, and textile and leather finishing agents; Also used as an insecticide; [HSDB]
Farming (Pesticides) [Category: Industry]
MFR HIGH POLYMERS; IN FORMULATION OF PLASTICIZERS, LACQUERS, & ADHESIVES; INSECTICIDE
CHEM INT FOR TEXTILE & LEATHER FINISHING AGENTS
U.S. Exports
(1975) No Data
(1977) No Data
U.S. Imports
(1975) No Data
(1977) No Data
U.S. Production
2023: 250,000 - <400,000 lb;2022: 250,000 - <400,000 lb;2021: 250,000 - <400,000 lb;2020: 400,000 - <550,000 lb
(1975) No Data
(1977) No Data
Methods of Manufacturing
REACTION OF ETHYLENEDIAMINE AND UREA
PREPD FROM ETHYLENEDIAMINE & CARBON DIOXIDE UNDER INFLUENCE OF HEAT & PRESSURE...
Use Classification
Fragrance Ingredients
Environmental transformation -> Pesticide transformation products (metabolite, successor)
General Manufacturing Information
All Other Chemical Product and Preparation Manufacturing;All Other Basic Organic Chemical Manufacturing;Textiles, apparel, and leather manufacturing
2-Imidazolidinone: ACTIVE
応用分野
用途合成樹脂や爆薬、および農薬の原料として使われる。
用途有機合成原料。
使用2-Imidazolidone can be used as reactant for synthesis of Chiral microporous materials from achiral precursors.
一般的な説明Find more information here: Neonicotinoids
調製方法
純化方法Crystallise it from MeOH (charcoal). [Beilstein 24 III/IV 6.]
上流・下流製品情報
上流原料
下流製品
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