3D Mol Similar

チオ尿素

: IUPAC名称：thiourea; CAS登録番号: 62-56-6; 分子量：76.12

見積りを送ります

1. 名前と識別子

: 1.1 商品名; チオ尿素; 1.2 同義語; スルホ尿素, チオカルバミド, Thiourea

1.3 CAS登録番号: 62-56-6

1.4 CID: 2723790

1.5 EINECS番号: 200-543-5

1.6 分子式: NH2CSNH2 (isomer)

1.7 Inchi: InChI=1S/CH4N2S/c2-1(3)4/h(H4,2,3,4)

1.8 InchiKey: UMGDCJDMYOKAJW-UHFFFAOYSA-N

1.9 標準的な SMILES: C(=S)(N)N

1.10 異性体 SMILES: C(=S)(N)N

2. 性質

2.1 密度: 1.405

2.2 融点: 171-175℃

2.3 沸騰点: 349 to 352° F (NTP, 1992)

2.4 屈折率: 1.637 (30 C)

2.5 よび点: 66.8 °C

2.6 PSA: 84.13000

2.7 logP: 0.58930

2.8 可溶性: 13.6 g/100 mL (20 °C)

2.9 PH: 6-8 (50g/l, H2O, 20℃)

2.10 pKa: -1.0(at 25℃)

3. セキュリティと処理

3.1 ハザードシンボル: Xn

3.2 リスクコード: R22;R40;R51/53;R63

3.3 危険カテゴリ: 6.1

3.4 危険性の説明: H302-H351-H361d-H411

3.5 WGKドイツ: 2

3.6 RTECS: YU2800000

4. MSDS情報

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Carcinogenicity, Category 2

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 2

Reproductive toxicity, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H302 Harmful if swallowed H351 Suspected of causing cancer H411 Toxic to aquatic life with long lasting effects
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P270 Do not eat, drink or smoke when using this product. P201 Obtain special instructions before use. P202 Do not handle until all safety precautions have been read and understood. P280 Wear protective gloves/protective clothing/eye protection/face protection. P273 Avoid release to the environment.
Response	P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell. P330 Rinse mouth. P308+P313 IF exposed or concerned: Get medical advice/ attention. P391 Collect spillage.
Storage	P405 Store locked up.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. NMR スペクトル

Mass spectrum (electron ionization)

6. 合成路線

62-56-6Total: 1 合成路線

3129-90-6

62-56-6 429 しいれ業者

文献:
Synthetic Communications, , vol. 44, # 3 p. 340 - 345
産出: null

7. 前駆体と製品

上位製品:

3129-90-6

下流製品 :

82118-18-1

2986-19-8

8. 計算化学データ

分子: 76.117g/mol
分子式: CH₄N₂S
Compound Is Canonicalized: True
XLogP3-AA: -0.8
Exact Mass: 76.00951931
Monoisotopic Mass: 76.00951931
Complexity: 29
Rotatable Bond Count: 0
Hydrogen Bond Donor Count: 2
Hydrogen Bond Acceptor Count: 1
Topological Polar Surface Area: 84.1
Heavy Atom Count: 4
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADcYADAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAQQAAAAAAAAAAABAABAAAAEAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

9. 質問と答え

What is Thiourea and How is it Used in Various Industries? Apr 15 2024
Introduction: Thiourea is a compound with important chemical significance that plays an important role in the chemical field. Thiourea is an organic compound containing sulfur and nitrogen, which has..
What is the use of thiourea Apr 15 2024
Introduction : Thiourea is a widely used compound that plays an important role in many fields. This article aims to explore the use of Thiourea and study its application and potential in different fi..
What is the difference between urea and thiourea? Feb 25 2022
Visualize a carbon with its four bonds being two methyl (CH3) groups and a double-bonded oxygen (called a keto group.) This is urea. Replace the oxygen with a sulfur (which is right under oxygen on th..
Why is thiourea a monodentate ligand? Jul 04 2021
I was going through a list of monodentate ligands, and I came across examples like HX2OHX2O (which has 2 lone pairs), BrX?BrX? , IX?IX? (both of them have more than one lone pair). Similarly, thioure..

10. 推奨ベンダー

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THIOUREA