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quinolinium hydrogen sulphate structure
quinolinium hydrogen sulphate structure

quinolinium hydrogen sulphate

Iupac Name:quinoline;sulfuric acid
CAS No.: 530-66-5
Molecular Weight:227.23706
Modify Date.: 2022-11-09 02:56
Introduction: PHYSICAL DESCRIPTION: White to grayish-white or light brown crystalline powder. Sensitive to light. View more+
1. Names and Identifiers
1.1 Name
quinolinium hydrogen sulphate
1.2 Synonyms

bis-quinolinium sulphate Chinolin,Hydrojodid Chinolin,Sulfat Chinoliniumiodid Chinoliniumsulfat hydriodide of quinoline Quinoline hydrogen iodide quinoline hydroiodide Quinoline,hydriodide quinoline,sulfate quinolinium iodide quinolinium sulfate

1.3 CAS No.
530-66-5
1.4 CID
10744
1.5 EINECS(EC#)
208-492-0
1.6 Molecular Formula
C9H9NO4S (isomer)
1.7 Inchi
InChI=1S/C9H7N.H2O4S/c1-2-6-9-8(4-1)5-3-7-10-9;1-5(2,3)4/h1-7H;(H2,1,2,3,4)
1.8 InChkey
WSZKUEZEYFNPID-UHFFFAOYSA-N
1.9 Canonical Smiles
C1=CC=C2C(=C1)C=CC=N2.OS(=O)(=O)O
1.10 Isomers Smiles
C1=CC=C2C(=C1)C=CC=N2.OS(=O)(=O)O
2. Properties
3.1 Melting point
325 to 327 °F (NTP, 1992)
3.1 Boiling point
234.1°Cat760mmHg
3.1 Flash Point
101.1°C
3.1 Precise Quality
227.02500
3.1 PSA
95.87000
3.1 logP
2.66280
3.1 Solubility
1 to 5 mg/mL at 68° F (NTP, 1992)
3.2 Water Solubility
1 to 5 mg/mL at 68° F (NTP, 1992)
3.3 StorageTemp
Inert atmosphere,Room Temperature
3. 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

5. Precursor and Product
6. Computational chemical data
  • Molecular Weight: 227.23706g/mol
  • Molecular Formula: C9H9NO4S
  • Compound Is Canonicalized: True
  • XLogP3-AA: null
  • Exact Mass: 227.02522894
  • Monoisotopic Mass: 227.02522894
  • Complexity: 193
  • Rotatable Bond Count: 0
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 5
  • Topological Polar Surface Area: 95.9
  • Heavy Atom Count: 15
  • 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: 2
  • CACTVS Substructure Key Fingerprint: AAADccByOABAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAACx8AAAHAAACAAADAjBHgQ8wPIIEICgAzRnRDCCgCAxAiAI2CA4ZJgIIOLAkZGEIAhggADIyAcQgIAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==
7. Recommended Suppliers
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8. Realated Product Infomation