Basic information
- CAS
3770-82-9- Standard SMILES
O=C(c1ccccc1)c1cccc(C(=O)c2ccccc2)c1- InChIKey
MJQHDSIEDGPFAM-UHFFFAOYSA-N- Molecular formula
- C20H14O2
- Average molar mass
- 286.3 g/mol
- Monoisotopic mass
- 286.09937969
Names & identifiers
- Preferred name
- 1,3-Dibenzoylbenzene
- IUPAC
- (3-benzoylphenyl)-phenylmethanone
- English name
- 1,3-Dibenzoylbenzene
- Molecular formula
- C20H14O2
- Molecular weight
- 286.32
Names & synonyms
1,3-Dibenzoylbenzene3770-82-9m-DibenzoylbenzeneMethanone, 1,3-phenylenebis[phenyl-(3-benzoylphenyl)(phenyl)methanoneEINECS 223-210-6Methanone, 1,3-phenylenebis(phenyl-NSC 43091DTXSID7063180Methanone, 1,1'-(1,3-phenylene)bis(1-phenyl-Methanone, 1,1'-(1,3-phenylene)bis[1-phenyl-RefChem:72585
Show more names
1,3-Dibenzoylbenzene 98%NSC 631642TIMTEC-BB SBB0079171,3-Diabenzoylbenzene3-Benzoylbenzophenonem-Benzoylbenzophenone
DTXCID6039396223-210-6InChI=1/C20H14O2/c21-19(15-8-3-1-4-9-15)17-12-7-13-18(14-17)20(22)16-10-5-2-6-11-16/h1-14MJQHDSIEDGPFAM-UHFFFAOYSA-N1,3-Phenylenebis(phenylmethanone)(3-benzoylphenyl)-phenylmethanoneMFCD00014086m-DIBENZOYL BENZENE
Database identifiers
- CAS
3770-82-9- PubChem CID
- 77388
- DTXSID
DTXSID7063180- ChEMBL
CHEMBL1334135- UNII
- JV3HW5BM2Y
- EC Number
- 223-210-6
- Nikkaji
- J1.386.545K
Properties
Computed structural properties
- XLogP
- 4.6
- Topological polar surface area
- 34.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 353
Experimental & physicochemical properties
SpringerMaterials PropertiesDiamagnetic susceptibility
Physicochemical properties
- Melting point
- 105 · 105-108 °C(lit.)
- Boiling point
- 467.5 · 467.5±28.0 °C(Predicted)
- Density
- 1.165 · 1.165±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- Sparingly Soluble (4.0E-3 g/L) (25°C).
- form
- solid
- Appearance
- Off-white to light yellow Solid
- BRN
- 1973337 · 1973337
- InChI
- InChI=1S/C20H14O2/c21-19(15-8-3-1-4-9-15)17-12-7-13-18(14-17)20(22)16-10-5-2-6-11-16/h1-14H
- InChIKey
- MJQHDSIEDGPFAM-UHFFFAOYSA-N
- SMILES
- C1(C(C2=CC=CC=C2)=O)=CC=CC(C(C2=CC=CC=C2)=O)=C1
- CAS DataBase Reference
- 3770 · 3770-82-9(CAS DataBase Reference)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Regulatory InformationPMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- tsca
- TSCA listed
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H315-H319
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationMethanone, 1,1'-(1,3-phenylene)bis[1-phenyl-: INACTIVE
Applications
Uses1,3-Dibenzoylbenzene is suitable reagent used in the synthesis of 1,3-bis(1-phenylvinyl)benzene (MDDPE). It may be used in the synthesis of polyanionic spin-quintet molecular clusters and ground state undecet hydrocarbon with 10 parallel spins.
Uses1,3-Dibenzoylbenzene ([3-(benzoyl)phenyl]-phenyl-methanone, m-Dibenzoylbenzene) is suitable reagent used in the synthesis of 1,3-bis(1-phenylvinyl)benzene (MDDPE). It may be used in the synthesis of polyanionic spin-quintet molecular clusters and ground state undecet hydrocarbon with 10 parallel spins.
General Description1,3-Dibenzoylbenzene ([3-(benzoyl)phenyl]-phenyl-methanone, m-Dibenzoylbenzene) is a diarylketone derivative. It has topologically pseudogenerate Π-LUMO′s (lowest unoccupied molecular orbital). Its synthesis from benzene has been reported. Crystal structure studies suggest that its crystals are orthorhombic and exhibit space goup Pbca.
Suppliers56 total
国药集团化学试剂有限公司86-21-63210123 · [email protected]
南京世洲生物科技有限公司025-85560043 15850508050 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
南京予善化工有限公司025-025-85281586 +86-18105181009 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
Related reactions
5 records
Compound notes
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