8-(4-Bromobenzoyl)-10-(4-methylphenyl)-11A,11B-dihydro-8H-cyclopenta(3,4)pyrrolo(2,1-A)phthalazine-9,11(8AH,10H)-dione
Basic information
- CAS
853318-89-5- Standard SMILES
Cc1ccc(C2C(=O)C3C(C2=O)C2c4ccccc4C=NN2C3C(=O)c2ccc(Br)cc2)cc1- InChIKey
METUVYKPOPQCDB-UHFFFAOYSA-N- Molecular formula
- C28H21BrN2O3
- Average molar mass
- 513.4 g/mol
- Monoisotopic mass
- 512.07356
Names & identifiers
- Preferred name
- 8-(4-Bromobenzoyl)-10-(4-methylphenyl)-11A,11B-dihydro-8H-cyclopenta(3,4)pyrrolo(2,1-A)phthalazine-9,11(8AH,10H)-dione
- IUPAC
- 11-(4-bromobenzoyl)-14-(4-methylphenyl)-9,10-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
- English name
- 11-(4-bromobenzoyl)-14-(4-methylphenyl)-9,10-diazatetracyclo[8.6.0.0^{2,7}.0^{12,16}]hexadeca-2(7),3,5,8-tetraene-13,15-dione
- Molecular formula
- C28H21BrN2O3
- Molecular weight
- 513.38
Names & synonyms
8-(4-BROMOBENZOYL)-10-(4-METHYLPHENYL)-11A,11B-DIHYDRO-8H-CYCLOPENTA(3,4)PYRROLO(2,1-A)PHTHALAZINE-9,11(8AH,10H)-DIONERefChem:547381853318-89-5661-647-8AKOS0244354148H-Cyclopenta[3,4]pyrrolo[2,1-a]phthalazine-9,11(8aH,10H)-dione, 8-(4-bromobenzoyl)-11a,11b-dihydro-10-(4-methylphenyl)-11-(4-bromobenzoyl)-14-(4-methylphenyl)-9,10-diazatetracyclo[8.6.0.0^{2,7}.0^{12,16}]hexadeca-2(7),3,5,8-tetraene-13,15-dione
Database identifiers
- CAS
853318-89-5- PubChem CID
- 45051141
- EC Number
- 661-647-8
Properties
Computed structural properties
- XLogP
- 5
- Topological polar surface area
- 66.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 34
- Formal charge
- 0
- Complexity
- 873
Physicochemical properties
- Boiling point
- 727.2 · 727.2±60.0 °C(Predicted)
- Density
- 1.55 · 1.55±0.1 g/cm3(Predicted)
- pka
- 8.59 · 8.59±0.40(Predicted)
- Symbol(GHS)
- 9 · GHS09,GHS06
- Signal word
- Danger
- Hazard statements
- 335 · H335-H319-H301-H410-H315
- Precautionary statements
- 264 · P264-P270-P301+P310-P321-P330-P405-P501-P273-P391-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P273, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 3 (100%)
Safety data
- Signal word
- Danger
- Symbol(GHS)
- GHS09,GHS06
- Hazard statements
- H335-H319-H301-H410-H315
- Precautionary statements
- P264-P270-P301+P310-P321-P330-P405-P501-P273-P391-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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