2-Benzoylcyclohexanone - CAS 3580-38-9
Catalog: |
BB022761 |
Product Name: |
2-Benzoylcyclohexanone |
CAS: |
3580-38-9 |
Synonyms: |
2-benzoylcyclohexan-1-one |
IUPAC Name: | 2-benzoylcyclohexan-1-one |
Description: | 2-Benzoylcyclohexanone (CAS# 3580-38-9) is a useful research chemical compound. |
Molecular Weight: | 202.25 |
Molecular Formula: | C13H14O2 |
Canonical SMILES: | C1CCC(=O)C(C1)C(=O)C2=CC=CC=C2 |
InChI: | InChI=1S/C13H14O2/c14-12-9-5-4-8-11(12)13(15)10-6-2-1-3-7-10/h1-3,6-7,11H,4-5,8-9H2 |
InChI Key: | YTVQIZRDLKWECQ-UHFFFAOYSA-N |
Boiling Point: | 343.7 °C at 760 mmHg |
Density: | 1.123 g/cm3 |
Appearance: | White to yellow powder or crystals |
MDL: | MFCD00524769 |
LogP: | 2.62860 |
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PMID | Publication Date | Title | Journal |
15825197 | 20050505 | Configurational stability of 2-benzoylcyclohexanone: unexpected solvent effects on the rate of racemization | Chirality |
Complexity: | 251 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 202.099379685 |
Formal Charge: | 0 |
Heavy Atom Count: | 15 |
Hydrogen Bond Acceptor Count: | 2 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 202.099379685 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 34.1 |
Undefined Atom Stereocenter Count: | 1 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.5 |
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