1-METHYL-1H-BENZIMIDAZOLE-2-SULFONIC ACID structure

3D Mol Similar

1-METHYL-1H-BENZIMIDAZOLE-2-SULFONIC ACID

: Iupac Name：1-methylbenzimidazole-2-sulfonic acid; CAS No.: 5533-38-0; Molecular Weight：212.223; Modify Date.: 2022-11-29 05:49; Introduction:
off-white amorphous powder
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1. Names and Identifiers

: 1.1 Name; 1-METHYL-1H-BENZIMIDAZOLE-2-SULFONIC ACID; 1.2 Synonyms; 1-Methyl-1H-benzoimidazole-2-sulfonic acid 1-methyl-2-benzimidazolesulfonic acid 1-METHYLBENZIMIDAZOLE-2-SULFONIC ACID AKOS BBS-00004679 IFLAB-BB F0290-0651 MFCD00142670 RARECHEM AQ NN 0130

1.3 CAS No.: 5533-38-0

1.4 CID: 2724788

1.5 Molecular Formula: C8H8N2O3S (isomer)

1.6 Inchi: InChI=1S/C8H8N2O3S/c1-10-7-5-3-2-4-6(7)9-8(10)14(11,12)13/h2-5H,1H3,(H,11,12,13)

1.7 InChIkey: IPGCDDVLUYNFOU-UHFFFAOYSA-N

1.8 Canonical Smiles: CN1C2=CC=CC=C2N=C1S(=O)(=O)O

1.9 Isomers Smiles: CN1C2=CC=CC=C2N=C1S(=O)(=O)O

2. Properties

2.1 Density: 1.55

2.1 Melting point: 341 °C

2.1 Boiling point: °Cat760mmHg

2.1 Refractive index: 1.682

2.1 Flash Point: °C

2.1 Precise Quality: 212.02600

2.1 PSA: 80.57000

2.1 logP: 1.90080

2.1 Chemical Properties: off-white amorphous powder 1-METHYL-1H-BENZIMIDAZOLE-2-SULFONIC ACIDSupplier

2.2 Water Solubility: 31.5 [ug/mL]

3. Safety and Handling

3.1 Hazard Codes: Xn

3.1 Risk Statements: 22

3.1 Safety Statements: 24/25

3.1 Hazard Class: IRRITANT

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s)	no data available
Signal word	no data available
Hazard statement(s)	no data available
Precautionary statement(s)
Prevention	no data available
Response	no data available
Storage	no data available
Disposal	no data available

2.3 Other hazards which do not result in classification

no data available

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5. Synthesis Route

5533-38-0Total: 5 Synthesis Route

51-17-2 240 Suppliers

5533-38-0 10 Suppliers

Literatures:
Chemistry of Heterocyclic Compounds (New York, NY, United States), , vol. 23, # 12 p. 1348 - 1352 Khimiya Geterotsiklicheskikh Soedinenii, , # 12 p. 1673 - 1677
Yield: null

2360-22-7 18 Suppliers

5533-38-0 10 Suppliers

Literatures:
Chemistry of Heterocyclic Compounds (New York, NY, United States), , vol. 23, # 12 p. 1348 - 1352 Khimiya Geterotsiklicheskikh Soedinenii, , # 12 p. 1673 - 1677
Yield: null

1632-83-3 41 Suppliers

5533-38-0 10 Suppliers

Literatures:
Chemistry of Heterocyclic Compounds (New York, NY, United States), , vol. 23, # 12 p. 1348 - 1352 Khimiya Geterotsiklicheskikh Soedinenii, , # 12 p. 1673 - 1677
Yield: null

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6. Precursor and Product

precursor:

134469-07-1

51-17-2

77-78-1

1632-83-3

2360-22-7

40828-54-4

product :

1622-57-7

1632-83-3

2360-22-7

7. Computational chemical data

Molecular Weight: 212.223g/mol
Molecular Formula: C₈H₈N₂O₃S
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 212.02556330
Monoisotopic Mass: 212.02556330
Complexity: 311
Rotatable Bond Count: 1
Hydrogen Bond Donor Count: 1
Hydrogen Bond Acceptor Count: 4
Topological Polar Surface Area: 80.6
Heavy Atom Count: 14
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: AAADccBzMABAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHAQACAAACAiBFgQz0LcMEIKgASRiZHCK0C0hEqAJ2CA4dJiIaKLAmZGUIAhogAJIyCcQAAAAAAAAAAAAACAAAAAAAAAAQAAAAAAAAA==