2-Chlorocyclohexanone - CAS 822-87-7
Catalog:
BB036786
Product Name:
2-Chlorocyclohexanone
CAS:
822-87-7
Synonyms:
alpha-Chlorocyclohexanone
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BB036786
100 g
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IUPAC Name: 2-chlorocyclohexan-1-one
Description: 2-Chlorocyclohexanone is an intermediate in the synthesis of variety of pharmaceutical compounds. It is also an intermediate in the synthesis of 1-Chloro-2-methylenecyclohexane.
Molecular Weight: 132.59
Molecular Formula: C6H9ClO
Canonical SMILES: C1CCC(=O)C(C1)Cl
InChI: InChI=1S/C6H9ClO/c7-5-3-1-2-4-6(5)8/h5H,1-4H2
InChI Key: CCHNWURRBFGQCD-UHFFFAOYSA-N
Boiling Point: 82-83 °C at 10 mmHg
Purity: 98 %
Density: 1.161 g/cm3
Appearance: Clear brown liquid
MDL: MFCD00001626
LogP: 1.73690
GHS Hazard Statement: H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement: P261, P264, P271, P272, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P333+P313, P337+P313, P362, P363, P403+P233, P405, and P501
Signal Word: Warning
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PMID Publication Date Title Journal
21857543 20110819 Chemical profile and biological potential of non-polar fractions from Centroceras clavulatum (C. Agardh) Montagne (Ceramiales, Rhodophyta) Molecules (Basel, Switzerland)
21583890 20090418 2-(4-Methoxy-phenyl-sulfin-yl)cyclo-hexan-1-one Acta crystallographica. Section E, Structure reports online
18698470 20080907 A new mechanism for the Favorskii rearrangement Organic & biomolecular chemistry
17887797 20071012 A theoretical study of Favorskii reaction stereochemistry. Lessons in torquoselectivity The Journal of organic chemistry
Complexity: 101
Compound Is Canonicalized: Yes
Covalently-Bonded Unit Count: 1
Defined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Exact Mass: 132.0341926
Formal Charge: 0
Heavy Atom Count: 8
Hydrogen Bond Acceptor Count: 1
Hydrogen Bond Donor Count: 0
Isotope Atom Count: 0
Monoisotopic Mass: 132.0341926
Rotatable Bond Count: 0
Topological Polar Surface Area: 17.1 Å2
Undefined Atom Stereocenter Count: 1
Undefined Bond Stereocenter Count: 0
XLogP3: 1.5
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