Ketone, bicyclo(4.2.0)octa-1,3,5-trien-7-yl phenyl
Basic information
- CAS
6809-94-5- Standard SMILES
O=C(c1ccccc1)C1Cc2ccccc21- InChIKey
KDYKIKNETFYTQJ-UHFFFAOYSA-N- Molecular formula
- C15H12O
- Average molar mass
- 208.25 g/mol
- Monoisotopic mass
- 208.088815
Names & identifiers
- Preferred name
- Ketone, bicyclo(4.2.0)octa-1,3,5-trien-7-yl phenyl
- IUPAC
- 7-bicyclo[4.2.0]octa-1,3,5-trienyl(phenyl)methanone
- English name
- Bicyclo[4.2.0]octa-1,3,5-trien-7-yl(phenyl) ketone
- Molecular formula
- C15H12O
- Molecular weight
- 208.26
Names & synonyms
BRN 1957075Bicyclo(4.2.0)octa-1,3,5-triene, 7-benzoyl-6809-94-5Bicyclo(4.2.0)octa-1,3,5-trien-7-yl phenyl ketoneKETONE, BICYCLO(4.2.0)OCTA-1,3,5-TRIEN-7-YL PHENYLRefChem:350455DTXSID90987533AKOS014317676(Bicyclo[4.2.0]octa-1,3,5-trien-7-yl)(phenyl)methanoneBicyclo[4.2.0]octa-1,3,5-trien-7-yl(phenyl) ketoneMethanone, bicyclo[4.2.0]octa-1,3,5-trien-7-ylphenyl-
Database identifiers
- CAS
6809-94-5- PubChem CID
- 23247
- DTXSID
DTXSID90987533- Nikkaji
- J41.523E
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 2
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 265
Physicochemical properties
- Boiling point
- 307.46 °C · 307.46°C (rough estimate)
- Density
- 1.0459 · 1.0459 (rough estimate)
- refractive index
- 1.5361 · 1.5361 (estimate)
- Toxicity
- 50 ipr-mus: · LD50 ipr-mus: 1250 mg/kg JMCMAR 9,656,66
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Toxicity
- LD50 ipr-mus: 1250 mg/kg JMCMAR 9,656,66
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Compound notes
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