6H-dibenzo(b,d)pyran-6-one
Basic information
- CAS
2005-10-9- Standard SMILES
O=c1oc2ccccc2c2ccccc12- InChIKey
TVKNXKLYVUVOCV-UHFFFAOYSA-N- Molecular formula
- C13H8O2
- Average molar mass
- 196.2 g/mol
- Monoisotopic mass
- 196.05242949
Overview
6H-dibenzo[b,d]pyran-6-one is a benzochromenone that is 6H-dibenzo[b,d]pyran substituted by an oxo group at position 6. It has a role as a plant metabolite.
Names & identifiers
- Preferred name
- 6H-dibenzo(b,d)pyran-6-one
- IUPAC
- benzo[c]chromen-6-one
- English name
- 6H-dibenzo-(b,d)-pyran-6-one
- Molecular formula
- C13H8O2
- Molecular weight
- 196.2
Names & synonyms
2005-10-96H-Dibenzo[b,d]pyran-6-oneBenzo[c]chromen-6-one6H-Dibenzo-(b,d)-pyran-6-one6H-DIBENZO(b,d)PYRAN-6-ONECHEBI:86511DTXSID80173867benzo(c)chromen-6-oneRefChem:914107DTXCID00963586H-benzo[c]chromen-6-one3,4-benzocoumarin
Show more names
Compound PDK01113,4-[1,3]Butadieno-2H-1-benzopyran-2-one2'-Hydroxybiphenyl-2-carboxylic acid lactone
MFCD00027376CHEMBL63552-Hydroxy-2'-carboxydiphenyllactoneNSC-4078766-DibenzopyroneBenzo[c]coumarin6H-Dibenzo(b,d)pyran, 6-oxo-Dibenzo[b,d]pyrone
Database identifiers
- CAS
2005-10-9- PubChem CID
- 16173
- DTXSID
DTXSID80173867- ChEMBL
CHEMBL6355- ChEBI
CHEBI:86511- UNII
- RS9S4KQR7W
- Nikkaji
- J3.472.650G、J42.213D
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 261
Experimental & physicochemical properties
SpringerMaterials PropertiesChemical shift
Physicochemical properties
- Melting point
- 94 °C · 94 °C
- Boiling point
- 360 °C · 360 °C
- Density
- 1.277 · 1.277±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- Soluble in DMSO
- form
- Solid
- color
- White to off-white
- FDA UNII
- 9 S4KQR7W · RS9S4KQR7W
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H332-H335
- Precautionary statements
- 261 · P261-P280-P305+P351+P338
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
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H332-H335
- Precautionary statements
- P261-P280-P305+P351+P338
Chemistry & industry
Applications
Uses3,4-Benzocoumarin is a kind of the expanded structure of coumarin derivatives.Coumarin is a chemical compound in the benzopyrone chemical class that can be found in many natural species. Coumarins possess variety of biological activities and unique photophysical properties[1]. 3,4-Benzocoumarin, a AOH‐like compound , has the sensibility of the antibody with an IC50 of 919.2 ng/mL[2].
Upstream & downstream products
Upstream raw materials
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