3D Mol Similar

一-メチル-一H-ベンズイミダゾール-2-チオール

: IUPAC名称：3-methyl-1H-benzimidazole-2-thione; CAS登録番号: 2360-22-7; 分子：164.226

見積りを送ります

1. 名前と識別子

: 1.1 商品名; 一-メチル-一H-ベンズイミダゾール-2-チオール; 1.2 シノニム; 1,3-Dihydro-1-Methyl-2H-benziMidazole-2-thione 1-Methyl-1H-Benzimidazole-2-Thio 1-METHYL-1H-BENZIMIDAZOLE-2-THIOL 95 1-methyl-1H-benzimidazole-2-thiol(SALTDATA: FREE) 1-Methyl-1H-benzo[d]iMidazole-2-thiol 2H-Benzimidazole-2-thione,1,3-dihydro-1-methyl-(9CI) 2-Mecapto-1-methylbenzimidazole 2-Mercapto-1-Methylbenzo[d]iMidazole; すべてを表示

1.3 CAS登録番号: 2360-22-7

1.4 CID: 1522244

1.5 分子式: C8H8N2S (isomer)

1.6 Inchi: InChI=1S/C8H8N2S/c1-10-7-5-3-2-4-6(7)9-8(10)11/h2-5H,1H3,(H,9,11)

1.7 InchiKey: CDNHLXOFELOEOL-UHFFFAOYSA-N

1.8 標準的な SMILES: CN1C2=CC=CC=C2NC1=S

1.9 異性体 SMILES: CN1C2=CC=CC=C2NC1=S

2. 性質

2.1 密度: 1.33

2.2 融点: 193-197?°C(lit.)

2.3 沸騰点: 268.7 °C at 760 mmHg

2.4 よび点: 116.3 °C

2.5 PSA: 56.62000

2.6 logP: 1.86200

3. セキュリティと処理

3.1 ハザードシンボル: Xi

3.2 リスクコード: R36/37/38

3.3 危険カテゴリ: IRRITANT

3.4 危険性の説明: H315; H319; H335

3.5 WGKドイツ: 3

4. MSDS情報

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Eye irritation, Category 2

Specific target organ toxicity – single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H315 Causes skin irritation H319 Causes serious eye irritation H335 May cause respiratory irritation
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P280 Wear protective gloves/protective clothing/eye protection/face protection. P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P271 Use only outdoors or in a well-ventilated area.
Response	P302+P352 IF ON SKIN: Wash with plenty of water/... P321 Specific treatment (see ... on this label). P332+P313 If skin irritation occurs: Get medical advice/attention. P362+P364 Take off contaminated clothing and wash it before reuse. P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P337+P313 If eye irritation persists: Get medical advice/attention. P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing. P312 Call a POISON CENTER/doctor/…if you feel unwell.
Storage	P403+P233 Store in a well-ventilated place. Keep container tightly closed. P405 Store locked up.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

すべてを表示

5. NMR スペクトル

13C NMR : Predict

1H NMR : Predict

6. 合成路線

2360-22-7Total: 7 合成路線

583-39-1 423 しいれ業者

2360-22-7 18 しいれ業者

文献:
Synthetic Communications, , vol. 21, # 17 p. 1789 - 1795
産出: null

4344-61-0

2360-22-7 18 しいれ業者

文献:
Lee, Tae Ryong; Kim, Kyongtae Journal of Heterocyclic Chemistry, 1989 , vol. 26, p. 747 - 751
産出: ~85%

4760-34-3 65 しいれ業者

2360-22-7 18 しいれ業者

文献:
Yakugaku Zasshi, , vol. 74, p. 1365,1367, 1368 Chem.Abstr., , p. 15876 Journal of the Chemical Society, , p. 361,364 DE557138 , ; Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 19, p. 2915
産出: null

すべてを表示

7. 前駆体と製品

上位製品:

137268-21-4

583-39-1

5533-38-0

4760-34-3

137213-71-9

4344-61-0

73688-75-2

下流製品 :

1849-01-0

5533-38-0

1632-83-3

8. 計算化学データ

分子: 164.226g/mol
分子式: C₈H₈N₂S
Compound Is Canonicalized: True
XLogP3-AA: 1.3
Exact Mass: 164.04081944
Monoisotopic Mass: 164.04081944
Complexity: 181
Rotatable Bond Count: 0
Hydrogen Bond Donor Count: 1
Hydrogen Bond Acceptor Count: 1
Topological Polar Surface Area: 47.4
Heavy Atom Count: 11
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: AAADccBzAABAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgBAAAAHAQQAAAACAiBEAQzwIPAAACEACRCQACCAAAhAgkIiAAIdIiIYCLAkZGUIAhokAJIyCcQAAAAAAAAAAAAACAAAAAAAAAAQAAAAAAAAA==