Basic information
- CAS
17772-51-9- Standard SMILES
O=C1C(c2nc3ccccc3cc2O)=C(O)c2ccccc21- InChIKey
FZEHABHMMOXCEI-UHFFFAOYSA-N- Molecular formula
- C18H11NO3
- Average molar mass
- 289.3 g/mol
- Monoisotopic mass
- 289.07389321
Names & identifiers
- Preferred name
- 3-Hydroxy-2-(3-hydroxy-2-quinolinyl)-1H-inden-1-one
- IUPAC
- 3-hydroxy-2-(3-hydroxyquinolin-2-yl)inden-1-one
- English name
- 3-hydroxy-2-(3-hydroxy-2-quinolyl)-1H-inden-1-one
- Molecular formula
- C18H11NO3
- Molecular weight
- 289.28
Names & synonyms
17772-51-91H-Inden-1-one, 3-hydroxy-2-(3-hydroxy-2-quinolinyl)-DTXSID3066263RefChem:502317DTXCID10356503-Hydroxy-2-(3-hydroxy-2-quinolinyl)-1H-inden-1-one241-753-73-Hydroxy-2-(3-hydroxy-2-quinolyl)-1H-inden-1-one32568-48-21H-Indene-1,3(2H)-dione, 2-(3-hydroxy-2(1H)-quinolinylidene)-3-HYDROXY-2-(3-HYDROXYQUINOLIN-2-YL)INDEN-1-ONE2-(3-hydroxyquinolin-2(1H)-ylidene)-1H-indene-1,3(2H)-dione
Show more names
3-HYDROXY-2-(3-HYDROXY-2-QUINOLYL)INDONE
EINECS 241-753-7EC 241-753-73-Hydroxy-2-(3-hydroxyquinolin-2-yl)-1H-inden-1-oneDTXSID9067695SCHEMBL10085285SCHEMBL12387838FZEHABHMMOXCEI-UHFFFAOYSA-NDB-267729
Database identifiers
- CAS
17772-51-9、32568-48-2- PubChem CID
- 87299
- DTXSID
DTXSID3066263- EC Number
- 241-753-7
- Nikkaji
- J287.150E、J422.280F
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 70.4 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 501
Experimental & physicochemical properties
SpringerMaterials Properties15N nuclear magnetic resonance spectrum
LogP5.0
Endocrine DisruptorsPotential endocrine disrupting compound
Physicochemical properties
- Boiling point
- 560.3 · 560.3±50.0 °C(Predicted)
- Density
- 1.512 · 1.512±0.06 g/cm3(Predicted)
- vapor pressure
- 0 Pa · 0Pa at 25℃
- pka
- 1.72 · 1.72±0.25(Predicted)
- Water Solubility
- 26 μg/L · 26μg/L at 20℃
- LogP
- 4.8 at · 4.8 at 25℃
- FDA UNII
- 69 Y4Q67LZ · U69Y4Q67LZ
- EPA Substance Registry System
- 1 H-Inden-1-one, · 1H-Inden-1-one, 3-hydroxy-2-(3-hydroxy-2-quinolinyl)- (17772-51-9)
- Symbol(GHS)
- 7 · GHS07
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
This chemical does not meet GHS hazard criteria for 0.5% (1 of 207) of reports.
Warning
H317 (99.5%): May cause an allergic skin reaction [Warning Sensitization, Skin]
P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 207 reports by companies from 3 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: 1H-Inden-1-one, 3-hydroxy-2-(3-hydroxy-2-quinolinyl)-
REACH registered substance: 3-hydroxy-2-(3-hydroxy-2-quinolyl)-1H-inden-1-one (EC: 241-753-7)
1H-Inden-1-one, 3-hydroxy-2-(3-hydroxy-2-quinolinyl)-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Hazard Classes and CategoriesSkin Sens. 1B (99.5%)
Safety data
- tsca
- TSCA listed
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H317
- REACH Registrations
- Active
- Precautionary statements
- P261-P272-P280-P302+P352-P333+P313-P321-P363-P501
Chemistry & industry
Uses & manufacturing
General Manufacturing Information
1H-Inden-1-one, 3-hydroxy-2-(3-hydroxy-2-quinolinyl)-: ACTIVE
1H-Indene-1,3(2H)-dione, 2-(3-hydroxy-2(1H)-quinolinylidene)-: INACTIVE
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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