基本情報
- 標準SMILES
CCCCNC(N)=O- InChIKey
CNWSQCLBDWYLAN-UHFFFAOYSA-N- 分子式
- C5H12N2O
- 平均分子量
- 116.16 g/mol
- 単同位体質量
- 116.094963
概要
N-butylurea is an odorless white solid. (NTP, 1992)
名称と識別子
- 優先名称
- Butylurea
- IUPAC
- butylurea
- 現地名
- ブチル尿素
- 英語名
- N-Butylurea
- 分子式
- C5H12N2O
- 分子量
- 116.16
名称と別名
名称をさらに表示
データベース識別子
- CAS
592-31-4- PubChem CID
- 11595
- DTXSID
DTXSID6020222- ChEMBL
CHEMBL3182932- UNII
- 9CPL5NR15K
- EC Number
- 209-748-4
- Nikkaji
- J1.646B
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
- 3
- 重原子数
- 8
- 形式電荷
- 0
- 複雑度
- 72.8
実験および物理化学的性質
Color/Form
TABLETS FROM WATER; NEEDLES FROM BENZENE
WHITE SOLID
Solubility
10 to 50 mg/mL at 64 °F (NTP, 1992)
VERY SOL IN WATER, ALCOHOL
SOL IN ETHER
Melting Point
205 °F (NTP, 1992)
96 °C
Physical Description
N-butylurea is an odorless white solid. (NTP, 1992)
White odorless solid; [Hawley]
物理化学的性質
- 融点
- 95 · 95-98 °C (lit.)
- 沸点
- 217.23 °C · 217.23°C (rough estimate)
- 比重(密度)
- 1.0551 · 1.0551 (rough estimate)
- 屈折率
- 1.4432 · 1.4432 (estimate)
- 貯蔵温度
- Refrigerator
- 溶解性
- メタノール
- 外見
- 個体
- 酸解離定数(Pka)
- 14.38 · 14.38±0.46(Predicted)
- 色
- 白い
- 水溶解度
- 溶ける
- BRN
- 1744775 · 1744775
- InChI
- 1S/C5H12N2O/c1-2-3-4-7-5(6)8/h2-4H2,1H3,(H3,6,7,8)
- InChIKey
- CNWSQCLBDWYLAN-UHFFFAOYSA-N
- SMILES
- CCCCNC(N)=O
- CAS データベース
- 592 · 592-31-4(CAS DataBase Reference)
- NISTの化学物質情報
- Urea, butyl-(592-31-4)
- EPAの化学物質情報
- Butylurea (592-31-4)
化学的性質
化学的特性WHITE TO ALMOST WHITE CRYSTALLINE POWDER
安全と法規制
GHS分類
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 85 reports by companies from 4 notifications to the ECHA C&L Inventory.
危険有害性情報
Reactivity Profile
N-BUTYLUREA is an amide. Amides/imides react with azo and diazo compounds to generate toxic gases. Flammable gases are formed by the reaction of organic amides/imides with strong reducing agents. Amides are very weak bases (weaker than water). Imides are less basic yet and in fact react with strong bases to form salts. That is, they can react as acids. Mixing amides with dehydrating agents such as P2O5 or SOCl2 generates the corresponding nitrile. The combustion of these compounds generates mixed oxides of nitrogen (NOx). This compound decomposes on heating. (NTP, 1992)
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.
Nonfire Spill Response
SMALL SPILLS AND LEAKAGE: Should a spill occur while you are handling this chemical, FIRST REMOVE ALL SOURCES OF IGNITION, then you should dampen the solid spill material with 60-70% ethanol and transfer the dampened material to a suitable container. Use absorbent paper dampened with 60-70% ethanol to pick up any remaining material. Seal the absorbent paper, and any of your clothes, which may be contaminated, in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with 60-70% ethanol followed by washing 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.
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)
毒性情報
Interactions
SUBSEDATIVE IP DOSE OF BUTYLUREA POTENTIATED BARBITURATE SLEEPING TIME IN MICE, AN EFFECT WHICH WAS PROLONGED BY SKF-525A. BUTYLUREA PROTECTED MICE AGAINST STRYCHNINE LETHALITY, BUT NOT CONVULSIONS, & PENTETRAZOLE CONVULSIONS BUT NOT LETHALITY.
安全データ
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- YS3675000
- hs_code
- 29241990
- risk_code
- 22-68-37-20/21/22
- 化審法
- (9)-1662
- hazard_code
- Xn
- safety_code
- 45-36/37-36
- Hazard Classifications
- Acute Tox. 4 Oral
- ストレージクラス
- 11 - Combustible Solids
- 有毒物質データの
- 592-31-4(Hazardous Substances Data)
化学と産業
用途と製造
応用分野
使用n-Butylurea is used as a fertilizer for rice. It is used in the preparation of drugs which are recommended for diabetes.
一般的な説明Odorless white solid.
調製方法
純化方法Crystallise the urea from pKEst EtOH/water, then dry it under vacuum at room temperature. [Beilstein 4 I 371, 4 IV 578.]
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