基本情報
- 標準SMILES
C=CCNC(N)=S- InChIKey
HTKFORQRBXIQHD-UHFFFAOYSA-N- 分子式
- C4H8N2S
- 平均分子量
- 116.19 g/mol
- 単同位体質量
- 116.04081926
概要
Allylthiourea is a white crystalline solid with a slight garlic odor. (NTP, 1992)
名称と識別子
- 優先名称
- Allylthiourea
- IUPAC
- prop-2-enylthiourea
- 現地名
- 1-アリル-2-チオ尿素
- 英語名
- N-Allylthiourea
- 分子式
- C4H8N2S
- 分子量
- 116.18
名称と別名
名称をさらに表示
データベース識別子
- CAS
109-57-9- PubChem CID
- 1549517
- DTXSID
DTXSID3024449- ChEMBL
CHEMBL1451910- ChEBI
CHEBI:74079- UNII
- 706IDJ14B7
- EC Number
- 203-683-5
- Nikkaji
- J2.432E
物性
構造計算による物性
- XLogP
- 0.2
- 極性表面積
- 70.1 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
- 79.8
実験および物理化学的性質
Solubility
10 to 50 mg/mL at 67.1 °F (NTP, 1992)
>17.4 [ug/mL] (The mean of the results at pH 7.4)
物理化学的性質
- 融点
- 70 · 70-72 °C(lit.)
- 沸点
- 191.3 · 191.3±33.0 °C(Predicted)
- 比重(密度)
- 1.11 g/mL · 1.11 g/mL at 25 °C(lit.)
- 屈折率
- 1.5936 · 1.5936 (estimate)
- 貯蔵温度
- 30 °C · Store below +30°C.
- 溶解性
- 2 O:ソリュブル30部 · H2O:ソリュブル30部
- 外見
- 粉末、結晶、顆粒またはチャンク
- 酸解離定数(Pka)
- 14.57 · 14.57±0.70(Predicted)
- 比重
- 1.111 · 1.111.219 (20/20℃)
- 色
- ホワイトからライトベージュ
- 水溶解度
- 67 g/L · 67g/L(20℃)
- Merck
- 14 · 14,9362
- BRN
- 1071470 · 1071470
- 安定性
- 安定。強力な酸化剤とは相容れない。
- InChI
- 1S/C4H8N2S/c1-2-3-6-4(5)7/h2H,1,3H2,(H3,5,6,7)
- InChIKey
- HTKFORQRBXIQHD-UHFFFAOYSA-N
- SMILES
- NC(=S)NCC=C
- CAS データベース
- 109 · 109-57-9(CAS DataBase Reference)
- NISTの化学物質情報
- Allylthiourea(109-57-9)
- EPAの化学物質情報
- Allylthiourea (109-57-9)
化学的性質
化学的特性white crystals or powder. Melting point 76~78.5 ℃, relative density is 1.110, soluble in water and ethanol, slightly soluble in ethanol, insoluble in benzene, with a garlic odor. It is used as an additive for cyanide-free copper plating to increase the brightness and corrosion resistance of plated products.
安全と法規制
GHS分類
GHS Classification
Danger
H301 (99.5%): Toxic if swallowed [Danger Acute toxicity, oral]
P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 197 reports by companies from 6 notifications to the ECHA C&L Inventory.
危険有害性情報
Regulatory Information
Chemical: Thiourea, 2-propenyl-
Allylthiourea: Does not have an individual approval but may be used under an appropriate group standard
Reactivity Profile
ALLYLTHIOUREA may react vigorously with strong oxidizing agents. Can react exothermically with reducing agents (such as alkali metals and hydrides) to release gaseous hydrogen. May react exothermically with both acids and bases. May generate flammable gases in combination with aldehydes, nitrides, and hydrides. Incompatible with peroxides and acid halides.
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: 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.
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)
安全データ
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- YR8050000
- ridadr
- UN 2811 6.1/PG 3
- 毒性
- LD50 orally in rats: 200 mg/kg (Dieke)
- hs_code
- 29309070
- risk_code
- 25
- hazard_code
- T
- safety_code
- 45-24/25
- hazard_class
- 6.1
- packing_group
- III
- Hazard Classifications
- Acute Tox. 3 Oral
- ストレージクラス
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
化学と産業
用途と製造
応用分野
用途有機合成原料、生化学研究用。
使用N-Allylthiourea is a nitrification inhibitor used in the study on the transformation of diclofenac, naproxen and bisoprolol under aerobic and anaerobic conditions. It is also used in medicine to minimize scar tissue in order to fight against a type of dermatitis. Further, it inhibits the growth of transplanted tumors in mice. It acts as a chelating agent. In addition, it is used in cosmetics, preservative and in organic synthesis.
一般的な説明White crystalline solid with a slight garlic odor.
調製方法
製造方法In the presence of potassium iodide, in ethanol solution, chloropropene is reacted with sodium thiocyanide to form allyl isothiocyanate, which is then ammoniated in ammonium hydroxide solution, concentrated, cooled and crystallized, filtered, washed, and recrystallized in ethanol or water to produce Allylthiourea.
純化方法Recrystallise it from H2O. It is soluble in 30 parts of cold H2O, and it is soluble in EtOH but insoluble in *C6H6. It has also been recrystallised from acetone, EtOH or ethyl acetate, after decolorising with charcoal. The white crystals have a bitter taste with a slight garlic odour and are TOXIC. An unstable crystalline form is obtained by recrystallising from the melt. [McCrone et al. Anal Chem 21 421 1949, Beilstein 4 IV 1072.]
上流・下流製品情報
上流原料
下流製品
サプライヤー50 社
補足説明
定義ChEBI: Allylthiourea is a thiourea with a prop-2-enyl group attached to one of the amines. It has a role as a metabolite. It is functionally related to a thiourea.
関連反応
関連ノート
読み込み中…