Basic information
- CAS
76325-79-6- Standard SMILES
O=C1CCCCC1C1(O)C(=O)Nc2ccccc21- InChIKey
VWHKAOILSLADJS-UHFFFAOYSA-N- Molecular formula
- C14H15NO3
- Average molar mass
- 245.27 g/mol
- Monoisotopic mass
- 245.10519334
Names & identifiers
- Preferred name
- Mls003115172
- IUPAC
- 3-hydroxy-3-(2-oxocyclohexyl)-1H-indol-2-one
- English name
- 2H-Indol-2-one,1,3-dihydro-3-hydroxy-3-(2-oxocyclohexyl)-
- Molecular formula
- C14H15NO3
- Molecular weight
- 245.27
Names & synonyms
3-hydroxy-3-(2-oxocyclohexyl)indolin-2-one76325-79-6MLS003115172DTXSID70310926RefChem:819053DTXCID70262052108-826-43-Hydroxy-3-(2-oxocyclohexyl)-2-indolinone3-Hydroxy-3-(2-oxocyclohexyl)-1,3-dihydro-2H-indol-2-one3-hydroxy-3-(2-oxocyclohexyl)-1H-indol-2-oneNSC234305ChemDiv2_004277
Show more names
2H-Indol-2-one,1,3-dihydro-3-hydroxy-3-(2-oxocyclohexyl)-
Oprea1_084345CHEMBL47577163-Hydroxy-3-(2-oxo-cyclohexyl)-1,3-dihydro-indol-2-oneVWHKAOILSLADJS-UHFFFAOYSA-NHMS1381C09SBB000849AKOS000673763AKOS016038162
Database identifiers
- CAS
76325-79-6- PubChem CID
- 314749
- DTXSID
DTXSID70310926- ChEMBL
CHEMBL4757716- EC Number
- 108-826-4
- Nikkaji
- J1.289.990D
Properties
Computed structural properties
- XLogP
- 0.8
- Topological polar surface area
- 66.4 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 381
Physicochemical properties
- Melting point
- 169 · 169-171 °C (decomp)(Solv: ethanol (64-17-5); acetic acid (64-19-7))
- Boiling point
- 501.4 · 501.4±50.0 °C(Predicted)
- Density
- 1.339 · 1.339±0.06 g/cm3(Predicted)
- form
- solid
- pka
- 11.57 · 11.57±0.20(Predicted)
- InChI
- 1S/C14H15NO3/c16-12-8-4-2-6-10(12)14(18)9-5-1-3-7-11(9)15-13(14)17/h1,3,5,7,10,18H,2,4,6,8H2,(H,15,17)
- InChIKey
- VWHKAOILSLADJS-UHFFFAOYSA-N
- SMILES
- O=C1C(C(CCCC2)C2=O)(O)C3=CC=CC=C3N1
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 21 · NA.21
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
- 264 · P264-P270-P301+P312-P501
- WGK Germany
- 3 · WGK 3
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
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- wgk
- WGK 3
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302
- Hazard Classifications
- Acute Tox. 4 Oral
- Precautionary statements
- P264-P270-P301+P312-P501
Chemistry & industry
Suppliers3 total
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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