基本情報
- 標準SMILES
C=CCNC(N)=O- InChIKey
VPJDULFXCAQHRC-UHFFFAOYSA-N- 分子式
- C4H8N2O
- 平均分子量
- 100.12 g/mol
- 単同位体質量
- 100.06366288
名称と識別子
- 優先名称
- Allylurea
- IUPAC
- prop-2-enylurea
- 現地名
- アリル尿素
- 英語名
- Allylurea
- 分子式
- C4H8N2O
- 分子量
- 100.12
名称と別名
名称をさらに表示
データベース識別子
- CAS
557-11-9- PubChem CID
- 11181
- DTXSID
DTXSID2024450- UNII
- 0CZM19WLK8
- EC Number
- 209-157-1
- Nikkaji
- J5.213B
物性
構造計算による物性
- XLogP
- -0.4
- 極性表面積
- 55.1 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
- 2
- 重原子数
- 7
- 形式電荷
- 0
- 複雑度
- 79
実験および物理化学的性質
物理化学的性質
- 融点
- 84 · 84-86 °C(lit.)
- 沸点
- 168 ℃ · 168℃
- 比重(密度)
- 1.008 · 1.008
- 屈折率
- 1.4487 · 1.4487 (estimate)
- 闪点
- 55 ℃ · 55℃
- 貯蔵温度
- 2 · 2-8°C
- 酸解離定数(Pka)
- 13.94 · 13.94±0.46(Predicted)
- 外見
- powder to crystal
- 色
- White to Almost white
- Merck
- 14 · 14,298
- BRN
- 1745068 · 1745068
- InChI
- 1S/C4H8N2O/c1-2-3-6-4(5)7/h2H,1,3H2,(H3,5,6,7)
- InChIKey
- VPJDULFXCAQHRC-UHFFFAOYSA-N
- SMILES
- NC(=O)NCC=C
- CAS データベース
- 557 · 557-11-9(CAS DataBase Reference)
- EPAの化学物質情報
- Allyl urea (557-11-9)
化学的性質
化学的特性white to light yellow crystals, crystalline powder
安全と法規制
GHS分類
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral];H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal];H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 40 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
安全と保護具
First Aid
EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.;SKIN: IMMEDIATELY flood affected skin with water while removing and isolating all contaminated clothing. Gently wash all affected skin areas thoroughly with soap and water. If symptoms such as redness or irritation develop, IMMEDIATELY call a physician and be prepared to transport the victim to a hospital for treatment.;INHALATION: IMMEDIATELY leave the contaminated area; take deep breaths of fresh air. If symptoms (such as wheezing, coughing, shortness of breath, or burning in the mouth, throat, or chest) develop, call a physician and be prepared to transport the victim to a hospital. Provide proper respiratory protection to rescuers entering an unknown atmosphere. Whenever possible, Self-Contained Breathing Apparatus (SCBA) should be used; if not available, use a level of protection greater than or equal to that advised under Protective Clothing.;INGESTION: DO NOT INDUCE VOMITING. If the victim is conscious and not convulsing, give 1 or 2 glasses of water to dilute the chemical and IMMEDIATELY call a hospital or poison control center. Be prepared to transport the victim to a hospital if advised by a physician. If the victim is convulsing or unconscious, do not give anything by mouth, ensure that the victim's airway is open and lay the victim on his/her side with the head lower than the body. DO NOT INDUCE VOMITING. IMMEDIATELY transport the victim to a hospital. (NTP, 1992)
Nonfire Spill Response
SMALL SPILLS AND LEAKAGE: If you spill this chemical, you should dampen the solid spill material with water, then transfer the dampened material to a suitable container. Use absorbent paper dampened with water to pick up any remaining material. Seal your contaminated clothing and the absorbent paper in a vapor-tight plastic bag for eventual disposal. Wash all contaminated surfaces with a soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.;STORAGE PRECAUTIONS: You should store this material in a refrigerator. (NTP, 1992)
Personal Protective Equipment (PPE)
RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with an organic vapor/acid gas cartridge (specific for organic vapors, HCl, acid gas and SO2) with a dust/mist filter. (NTP, 1992)
法規制情報
安全データ
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- YR7875000
- hs_code
- 29241900
- risk_code
- 20/21/22-37
- hazard_code
- Xn
- safety_code
- 36/37
- ストレージクラス
- 11 - Combustible Solids
化学と産業
用途と製造
応用分野
使用manufacture of allylthiourea; corrosion inhibitors.
一般的な説明Cream colored powder.
調製方法
純化方法It crystallises from EtOH, EtOH/ether, EtOH/chloroform or EtOH/toluene. [Beilstein 4 IV 1070.]
上流・下流製品情報
上流原料
下流製品
サプライヤー50 社
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