Basic information
- CAS
56813-55-9- Standard SMILES
O=C(O)c1ccccc1N1C(=O)c2cccc3cccc(c23)C1=O- InChIKey
ZUTNAGBPVPAWSD-UHFFFAOYSA-N- Molecular formula
- C19H11NO4
- Average molar mass
- 317.3 g/mol
- Monoisotopic mass
- 317.06880783
Names & identifiers
- Preferred name
- 2-(1,3-Dioxo-1H,3H-benzo(DE)isoquinolin-2-YL)-benzoic acid
- IUPAC
- 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoic acid
- English name
- AKOS BBS-00007412
- Molecular formula
- C19H11NO4
- Molecular weight
- 317.29
Names & synonyms
56813-55-92-(1,3-dioxo-1h,3h-benzo(de)isoquinolin-2-yl)-benzoic acid2-(1,3-Dioxo-1H,3H-benzo[de]isoquinolin-2-yl)-benzoic acidRefChem:450422659-980-92-(1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)benzoic acidOprea1_041168Oprea1_816055CBDivE_001890MLS0012072952-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoic acidCHEMBL1468848
Show more names
AKOS BBS-00007412Benzoic acid, 2-(1,3-dioxo-1H-benz[de]isoquinolin-2(3H)-yl)-
SCHEMBL22717018HMS2843G09SBB043213STK387444AKOS000273529SMR000504926ST010108EU-0000630
Database identifiers
- CAS
56813-55-9- PubChem CID
- 690950
- ChEMBL
CHEMBL1468848- EC Number
- 659-980-9
- Nikkaji
- J2.988.457I
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 74.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 530
Experimental & physicochemical properties
Solubility>47.6 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Melting point
- 292 °C · 292 °C(Solv: chloroform (67-66-3))
- Boiling point
- 590.9 · 590.9±42.0 °C(Predicted)
- Density
- 1.486 · 1.486±0.06 g/cm3(Predicted)
- pka
- 3.44 · 3.44±0.36(Predicted)
- Symbol(GHS)
- 9 · GHS09
- Signal word
- Warning
- Hazard statements
- 400 · H400
- Precautionary statements
- 273 · P273-P391-P501
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
Warning
H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
P273, P391, 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.
Hazard information
Hazard Classes and CategoriesAquatic Acute 1 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS09
- Hazard statements
- H400
- Precautionary statements
- P273-P391-P501
Chemistry & industry
Suppliers3 total
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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