3D Mol Similar

1-METHYL-2-BENZIMIDAZOLINONE

: Iupac Name：3-methyl-1H-benzimidazol-2-one; CAS No.: 1849-01-0; Molecular Weight：148.16192; Modify Date.: 2022-11-25 13:58

Request For Quotation

1. Names and Identifiers

: 1.1 Name; 1-METHYL-2-BENZIMIDAZOLINONE; 1.2 Synonyms; 1,3-Dihydro-1-methyl-2H-benzimidazol-2-one 1,3-dihydro-3-methyl-2H-benzimidazol-2-one 1-METHYL-1,3-DIHYDRO-2H-BENZIMIDAZOL-2-ONE 1-Methyl-1,3-dihydrobenzimidazol-2-one 1-Methyl-1H-benzo[d]iMidazol-2(3H)-one 1-METHYL-2-BENZIMIDAZOLINONE 1-methyl-2-oxo-1,3-dihydrobenzimidazole 1-methyl-benzimidazol-2-one 2H-BenziMidazol-2-one, 1,3-dihydro-1-Methyl- AKOS 90531 MFCD00142654; View all

1.3 CAS No.: 1849-01-0

1.4 CID: 590540

1.5 Molecular Formula: C8H8N2O (isomer)

1.6 Inchi: InChI=1S/C8H8N2O/c1-10-7-5-3-2-4-6(7)9-8(10)11/h2-5H,1H3,(H,9,11)

1.7 InChIkey: PYEHNKXDXBNHQQ-UHFFFAOYSA-N

1.8 Canonical Smiles: CN1C2=CC=CC=C2NC1=O

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

2. Properties

2.1 Density: 1.213

2.1 Melting point: 192-196 °C

2.1 Boiling point: °Cat760mmHg

2.1 Refractive index: 1.585

2.1 Flash Point: °C

2.1 Precise Quality: 148.06400

2.1 PSA: 37.79000

2.1 logP: 0.86660

2.1 Solubility: 微溶 (3.1 g/L) (25 oC),

2.2 Appearance: White to slightly beigeCrystalline Powder

2.3 Chemical Properties: White to slightly beige crystalline powder 1-METHYL-2-BENZIMIDAZOLINONESupplier

2.4 Color/Form: White to slightly beige

2.5 pKa: 12.29±0.30(Predicted)

3. Safety and Handling

3.1 Safety Statements: S24/25

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

1849-01-0Total: 35 Synthesis Route

95-54-5 177 Suppliers

1849-01-0 18 Suppliers

Literatures:
Journal of Heterocyclic Chemistry, , vol. 18, p. 85 - 89
Yield: null

612-28-2 28 Suppliers

1849-01-0 18 Suppliers

Literatures:
Bioorganic and Medicinal Chemistry Letters, , vol. 15, # 11 p. 2918 - 2922
Yield: ~%

100-61-8 145 Suppliers

1849-01-0 18 Suppliers

Literatures:
Tetrahedron Letters, , vol. 37, # 14 p. 2361 - 2364
Yield: ~%

View all

7. Precursor and Product

precursor:

3805-38-7

100-61-8

61078-14-6

33723-92-1

4760-34-3

82745-13-9

60739-31-3

19808-71-0

77556-91-3

1592-00-3

54246-62-7

7505-81-9

98711-52-5

33158-52-0

20885-65-8

75106-99-9

615-15-6

58758-09-1

59066-63-6

46818-46-6

612-28-2

1632-83-3

2360-22-7

95-54-5

View all

product :

1849-02-1

22509-11-1

7022-37-9

65657-54-7

3097-21-0

8. Other Information

8.0 Chemical Properties: White to slightly beige crystalline powder

9. Computational chemical data

Molecular Weight: 148.16192g/mol
Molecular Formula: C₈H₈N₂O
Compound Is Canonicalized: True
XLogP3-AA: 0.7
Exact Mass: 148.063662883
Monoisotopic Mass: 148.063662883
Complexity: 181
Rotatable Bond Count: 0
Hydrogen Bond Donor Count: 1
Hydrogen Bond Acceptor Count: 1
Topological Polar Surface Area: 32.3
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: AAADccBzIAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgBAAAAHgAQAAAACAiBEAQzwIPAAACIACRCUACCAAAhAgAIiAAIdIiIYCLAkZGUIAholgJIyCcQAAAAAAAAAAAAACAAAAAAAAAAQAAAAAAAAA==

10. Recommended Suppliers

Global18SuppliersView all >>

Baoji Guokang Healthchem co.,ltd Diamond member

1YR

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Tel:86-917-3909592
Email:gksales1@gk-bio.com

1-Methyl-1H-benzo[d]imidazol-2(3H)-one

Purity:99%Packing: 200kg/bag FOB
Price: 32.1072 USD/mg
Time: 2024/11/15

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1-Methyl-2-benzimidazolinone