Methyl-2-benzoylbenzoate - CAS 606-28-0
Catalog: |
BB030752 |
Product Name: |
Methyl-2-benzoylbenzoate |
CAS: |
606-28-0 |
Synonyms: |
methyl 2-benzoylbenzoate |
IUPAC Name: | methyl 2-benzoylbenzoate |
Description: | Methyl-2-benzoylbenzoate (CAS# 606-28-0) is a useful research chemical. |
Molecular Weight: | 240.25 |
Molecular Formula: | C15H12O3 |
Canonical SMILES: | COC(=O)C1=CC=CC=C1C(=O)C2=CC=CC=C2 |
InChI: | InChI=1S/C15H12O3/c1-18-15(17)13-10-6-5-9-12(13)14(16)11-7-3-2-4-8-11/h2-10H,1H3 |
InChI Key: | NQSMEZJWJJVYOI-UHFFFAOYSA-N |
Boiling Point: | 352 °C |
Melting Point: | 52 °C |
Purity: | 98 % |
Density: | 1.69 g/cm3 |
Appearance: | White to orange to green powder to crystal |
LogP: | 2.70420 |
Precautionary Statement: | P273: Avoid release to the environment. P501: Dispose of contents/container in accordance with local/regional/national/international regulations. |
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PMID | Publication Date | Title | Journal |
28927721 | 20180201 | Agonistic effects of diverse xenobiotics on the constitutive androstane receptor as detected in a recombinant yeast-cell assay | Toxicology in vitro : an international journal published in association with BIBRA |
Complexity: | 305 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 240.078644241 |
Formal Charge: | 0 |
Heavy Atom Count: | 18 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 240.078644241 |
Rotatable Bond Count: | 4 |
Topological Polar Surface Area: | 43.4 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.7 |
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