2-Chloro-2-(3-oxo-1-phenyl-heptyl)-indan-1,3-dione
Basic information
- CAS
42581-26-0- Standard SMILES
CCCCC(=O)CC(c1ccccc1)C1(Cl)C(=O)c2ccccc2C1=O- InChIKey
MCFQDZAPFYTQPH-UHFFFAOYSA-N- Molecular formula
- C22H21ClO3
- Average molar mass
- 368.9 g/mol
- Monoisotopic mass
- 368.1179222
Names & identifiers
- Preferred name
- 2-Chloro-2-(3-oxo-1-phenyl-heptyl)-indan-1,3-dione
- IUPAC
- 2-chloro-2-(3-oxo-1-phenylheptyl)indene-1,3-dione
- English name
- 2-Chloro-2-(3-oxo-1-phenyl-heptyl)-indan-1,3-dione
- Molecular formula
- C22H21ClO3
- Molecular weight
- 368.85
Names & synonyms
42581-26-02-Chloro-2-(3-oxo-1-phenyl-heptyl)-indan-1,3-dioneRefChem:468557665-705-32-chloro-2-(3-oxo-1-phenylheptyl)-1H-indene-1,3(2H)-dioneSTK840814AKOS000616924AKOS0252458891H-Indene-1,3(2H)-dione, 2-chloro-2-(3-oxo-1-phenylheptyl)-
Database identifiers
- CAS
42581-26-0- PubChem CID
- 3091990
- EC Number
- 665-705-3
Properties
Computed structural properties
- XLogP
- 4.7
- Topological polar surface area
- 51.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 7
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 526
Physicochemical properties
- Melting point
- 65 · 65-66 °C
- Boiling point
- 516.8 · 516.8±50.0 °C(Predicted)
- Density
- 1.23 · 1.23±0.1 g/cm3(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
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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