1. Names and Identifiers
1.1 Name2-(2-Chlorophenyl)-2-nitrocyclohexanone1.2 CAS No.2079878-75-21.3 CID1328220931.4 Molecular FormulaC12H12ClNO3 (isomer)1.5 InchiInChI=1S/C12H12ClNO3/c13-10-6-2-1-5-9(10)12(14(16)17)8-4-3-7-11(12)15/h1-2,5-6H,3-4,7-8H21.6 InChkeyOBRSWNBWMZPYHU-UHFFFAOYSA-N1.7 Canonical SmilesC1CCC(C(=O)C1)(C2=CC=CC=C2Cl)[N+](=O)[O-]1.8 Isomers SmilesC1CCC(C(=O)C1)(C2=CC=CC=C2Cl)[N+](=O)[O-]
2. Properties
3.1 Density1.33±0.1 g/cm33.1 Boiling point412.5±45.0 °C
3. Computational chemical data
Molecular Weight: 253.68g/molMolecular Formula: C12H12ClNO3Compound Is Canonicalized: TrueXLogP3-AA: nullExact Mass: 253.0505709Monoisotopic Mass: 253.0505709Complexity: 328Rotatable Bond Count: 1Hydrogen Bond Donor Count: 0Hydrogen Bond Acceptor Count: 3Topological Polar Surface Area: 62.9Heavy Atom Count: 17Defined Atom Stereocenter Count: 0Undefined Atom Stereocenter Count: 1Defined Bond Stereocenter Count: 0Undefined Bond Stereocenter Count: 0Isotope Atom Count: 0Covalently-Bonded Unit Count: 1CACTVS Substructure Key Fingerprint: AAADccByMAAEAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABAAAAHgIEAAAADI6BmCAwAIAQQACJAqBSAwCCAAAgBQAoiAGABogIIDKBlxGAIABggAAIiAcYiMCOgAAAAAABAAAAAAAAAAIAAAAAAAAAAA==
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