Benzenediazonium, 4-sulfo-, chloride
- Iupac Name：4-sulfobenzenediazonium;chloride
- CAS No.: 6118-33-8
- Molecular Weight：220.6335
- Modify Date.: 2022-10-30 11:36
1. Names and Identifiers
- 1.1 Name
- Benzenediazonium, 4-sulfo-, chloride
- 1.2 CAS No.
- 6118-33-8
- 1.3 CID
- 11321986
- 1.4 Molecular Formula
- C6H5ClN2O3S (isomer)
- 1.5 Inchi
- InChI=1S/C6H4N2O3S.ClH/c7-8-5-1-3-6(4-2-5)12(9,10)11;/h1-4H;1H
- 1.6 InChIkey
- MVAFULKLPSJSGW-UHFFFAOYSA-N
- 1.7 Canonical Smiles
- C1=CC(=CC=C1[N+]#N)S(=O)(=O)O.[Cl-]
- 1.8 Isomers Smiles
- C1=CC(=CC=C1[N+]#N)S(=O)(=O)O.[Cl-]
2. Properties
- 2.1 PSA
- 111.45000
- 2.1 logP
- 2.52258
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
4. Computational chemical data
- Molecular Weight: 220.6335g/mol
- Molecular Formula: C6H5ClN2O3S
- Compound Is Canonicalized: True
- XLogP3-AA: null
- Exact Mass: 219.9709409
- Monoisotopic Mass: 219.9709409
- Complexity: 289
- Rotatable Bond Count: 1
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 5
- Topological Polar Surface Area: 90.9
- Heavy Atom Count: 13
- 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: AAADcYBjMABEAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHAQICAAACAiBUAAwwYAAAIKAACRCQHDCAEAgAgAIiBgAZIgIICKAkZGAIABggAAIyAcQAAAAAAQAAAAAAAAACAAAAAAAAAAAAAAAAA==
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6. Realated Product Infomation
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