1-METHYL-1H-BENZIMIDAZOLE-2-THIOL 95 structure

3D Mol Similar

1-METHYL-1H-BENZIMIDAZOLE-2-THIOL 95

: Iupac Name：3-methyl-1H-benzimidazole-2-thione; CAS No.: 2360-22-7; Molecular Weight：164.226; Modify Date.: 2022-11-29 09:24

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1. Names and Identifiers

: 1.1 Name; 1-METHYL-1H-BENZIMIDAZOLE-2-THIOL 95; 1.2 Synonyms; 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; View all

1.3 CAS No.: 2360-22-7

1.4 CID: 1522244

1.5 Molecular Formula: 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 Canonical Smiles: CN1C2=CC=CC=C2NC1=S

1.9 Isomers Smiles: CN1C2=CC=CC=C2NC1=S

2. Properties

2.1 Density: 1.33

2.1 Melting point: 193-197?°C(lit.)

2.1 Boiling point: 268.7 °C at 760 mmHg

2.1 Flash Point: 116.3 °C

2.1 Precise Quality: 164.04100

2.1 PSA: 56.62000

2.1 logP: 1.86200

3. Safety and Handling

3.1 Symbol: GHS07;

3.1 Hazard Codes: Xi

3.1 Signal Word: Warning

3.1 Risk Statements: R36/37/38

3.1 Safety Statements: 26-36

3.1 Hazard Class: IRRITANT

3.1 Hazard Declaration: H315; H319; H335

3.1 Caution Statement: P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, P501

3.1 WGK Germany: 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

View all

5. NMR Spectrum

13C NMR : Predict

1H NMR : Predict

6. Synthesis Route

2360-22-7Total: 7 Synthesis Route

583-39-1 423 Suppliers

2360-22-7 18 Suppliers

Literatures:
Synthetic Communications, , vol. 21, # 17 p. 1789 - 1795
Yield: null

4344-61-0

2360-22-7 18 Suppliers

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

4760-34-3 65 Suppliers

2360-22-7 18 Suppliers

Literatures:
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
Yield: null

View all

7. Precursor and Product

precursor:

137268-21-4

583-39-1

5533-38-0

4760-34-3

137213-71-9

4344-61-0

73688-75-2

product :

1849-01-0

5533-38-0

1632-83-3

8. Computational chemical data

Molecular Weight: 164.226g/mol
Molecular Formula: 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==