Benzenediazonium, 2-(2-methyl-1-oxopropyl)-, chloride
- Iupac Name：2-(2-methylpropanoyl)benzenediazonium;chloride
- CAS No.: 61498-27-9
- Molecular Weight：210.661
- Modify Date.: 2022-11-05 17:29
1. Names and Identifiers
- 1.1 Name
- Benzenediazonium, 2-(2-methyl-1-oxopropyl)-, chloride
- 1.2 Synonyms
2-(2-methylpropanoyl)benzenediazonium chloride 2-methyl-1-oxopropyl-benzenediazonium chloride AC1L3VN1 CTK2D8731 DTXSID30276413
- 1.3 CAS No.
- 61498-27-9
- 1.4 CID
- 147661
- 1.5 Molecular Formula
- C10H11ClN2O (isomer)
- 1.6 Inchi
- InChI=1S/C10H11N2O.ClH/c1-7(2)10(13)8-5-3-4-6-9(8)12-11;/h3-7H,1-2H3;1H/q+1;/p-1
- 1.7 InChIkey
- MYMJBJHJRUCMNA-UHFFFAOYSA-M
- 1.8 Canonical Smiles
- CC(C)C(=O)C1=CC=CC=C1[N+]#N.[Cl-]
- 1.9 Isomers Smiles
- CC(C)C(=O)C1=CC=CC=C1[N+]#N.[Cl-]
2. Properties
- 2.1 PSA
- 45.22000
- 2.1 logP
- 0.01388
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: 210.661g/mol
- Molecular Formula: C10H11ClN2O
- Compound Is Canonicalized: True
- XLogP3-AA: null
- Exact Mass: 210.0559907
- Monoisotopic Mass: 210.0559907
- Complexity: 239
- Rotatable Bond Count: 2
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Topological Polar Surface Area: 45.2
- 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: 2
- CACTVS Substructure Key Fingerprint: AAADccBzIAAEAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAIAAAADQyBmAAywIAAAACIAqRSQACCAAAkAgAIiAEAZMgIIDqAlZGAIYBggAAIyccYiMCOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==
6. Realated Product Infomation
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