Benzenediazonium,2-(methoxycarbonyl)-,chloride(1:1)
- Iupac Name：2-methoxycarbonylbenzenediazonium;chloride
- CAS No.: 35358-78-2
- Molecular Weight：198.61
- Modify Date.: 2023-11-08 08:23
1. Names and Identifiers
- 1.1 Name
- Benzenediazonium,2-(methoxycarbonyl)-,chloride(1:1)
- 1.2 Synonyms
2-(Carbomethoxy)benzenediazonium chloride 2-(Methoxycarbonyl)benzenediazonium chloride Benzenediazonium, 2-(methoxycarbonyl)-, chloride DTXSID60885618
- 1.3 CAS No.
- 35358-78-2
- 1.4 CID
- 12264025
- 1.5 Molecular Formula
- C8H7ClN2O2 (isomer)
- 1.6 Inchi
- InChI=1S/C8H7N2O2.ClH/c1-12-8(11)6-4-2-3-5-7(6)10-9;/h2-5H,1H3;1H/q+1;/p-1
- 1.7 InChIkey
- KWSYAQIUNJVRCA-UHFFFAOYSA-M
- 1.8 Canonical Smiles
- [Cl-].COC(=O)C1=C(C=CC=C1)[N+]#N
- 1.9 Isomers Smiles
- COC(=O)C1=CC=CC=C1[N+]#N.[Cl-]
2. Properties
- 2.1 PSA
- 54.45000
- 2.1 logP
- 2.75978
3. Computational chemical data
- Molecular Weight: 198.61g/mol
- Molecular Formula: C8H7ClN2O2
- Compound Is Canonicalized: True
- XLogP3-AA: null
- Exact Mass: 198.0196052
- Monoisotopic Mass: 198.0196052
- Complexity: 218
- Rotatable Bond Count: 2
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 4
- Topological Polar Surface Area: 54.4
- 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: AAADcYBzMAAEAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAIAAAADAiBmAIyyIAABACIAiTSSACCAAAkAgAIiAEAbMgIJjqAtZmAMYBmwAEI6ceYyCCOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==
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5. Realated Product Infomation
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