2H-Benzimidazole-2-thione, 1,3-dihydro-1-méthyl- Structure moléculaire

3D Mol Similar

2H-Benzimidazole-2-thione, 1,3-dihydro-1-méthyl-

: Nom de l'IUPAC：3-methyl-1H-benzimidazole-2-thione; Numéro CAS: 2360-22-7; Masse moléculaire：164.226

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1. nom et identifiant

: 1.1 Nom du produit; 2H-Benzimidazole-2-thione, 1,3-dihydro-1-méthyl-; 1.2 Synonymes; 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; Voir tous

1.3 Numéro CAS: 2360-22-7

1.4 CID: 1522244

1.5 Formule moléculaire: 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 Canonique SMILES: CN1C2=CC=CC=C2NC1=S

1.9 Isomérique SMILES: CN1C2=CC=CC=C2NC1=S

2. Propriétés

2.1 Densité: 1.33

2.2 Point de fusion: 193-197?°C(lit.)

2.3 Point d'ébullition: 268.7 °C at 760 mmHg

2.4 Point d'éclair: 116.3 °C

2.5 PSA: 56.62000

2.6 logP: 1.86200

3. Sécurité et Manipulation

3.1 Marquage des marchandises dangereuses: Xi

3.2 Code de risque: R36/37/38

3.3 Catégorie de danger: IRRITANT

3.4 Description du danger: H315; H319; H335

3.5 Wgk Allemagne: 3

4. MSDS

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

Voir tous

5. NMR Spectre

13C NMR : Predict

1H NMR : Predict

6. Route synthétique

2360-22-7Total: 7 Route synthétique

583-39-1 423 Fournisseurs

2360-22-7 18 Fournisseurs

Littérature:
Synthetic Communications, , vol. 21, # 17 p. 1789 - 1795
Quitter l'usine: null

4344-61-0

2360-22-7 18 Fournisseurs

Littérature:
Lee, Tae Ryong; Kim, Kyongtae Journal of Heterocyclic Chemistry, 1989 , vol. 26, p. 747 - 751
Quitter l'usine: ~85%

4760-34-3 65 Fournisseurs

2360-22-7 18 Fournisseurs

Littérature:
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
Quitter l'usine: null

Voir tous

7. Précurseurs et produits

Précurseurs:

137268-21-4

583-39-1

5533-38-0

4760-34-3

137213-71-9

4344-61-0

73688-75-2

Produits :

1849-01-0

5533-38-0

1632-83-3

8. données chimiques calculées

Masse moléculaire: 164.226g/mol
Formule moléculaire: 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==