CAS 80096-64-6 6-Hydroxy-chroman-4-one (HCID 7098944)

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Basic information

CAS: 80096-64-6
Standard SMILES: O=C1CCOc2ccc(O)cc21
InChIKey: HTKPIKIGEYFNBY-UHFFFAOYSA-N
Molecular formula: C9H8O3
Average molar mass: 164.16 g/mol
Monoisotopic mass: 164.04734411

Names & identifiers

Preferred name: 6-Hydroxy-chroman-4-one
IUPAC: 6-hydroxy-2,3-dihydrochromen-4-one
English name: 6-Hydroxy-chroman-4-one
Molecular formula: C9H8O3
Molecular weight: 164.16

Names & synonyms

6-HYDROXY-CHROMAN-4-ONE80096-64-6DTXSID70427765RefChem:308583DTXCID003785996-hydroxychroman-4-one6-hydroxy-2,3-dihydrochromen-4-one6-hydroxy-4-chromanone6-hydroxy-3,4-dihydro-2H-1-benzopyran-4-oneMFCD021139882,3-Dihydro-6-hydroxy-4H-1-benzopyran-4-one4H-1-Benzopyran-4-one, 2,3-dihydro-6-hydroxy-

Show more names

6-hydroxy-2,3-dihydro-4H-chromen-4-one6-hydroxy chroman-4-oneSCHEMBL2981516HTKPIKIGEYFNBY-UHFFFAOYSA-NFDA09664SBB087780AKOS006277993CS-W006471

Database identifiers

CAS: 80096-64-6
PubChem CID: 7098944
DTXSID: DTXSID70427765
Nikkaji: J1.185.755H

Properties

Computed structural properties

XLogP: 1
Topological polar surface area: 46.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 12
Formal charge: 0
Complexity: 190

Physicochemical properties

Melting point: 129 · 129-131 °C(Solv: benzene (71-43-2); ligroine (8032-32-4))
Boiling point: 372.4 · 372.4±42.0 °C(Predicted)
Density: 1.343 · 1.343±0.06 g/cm3(Predicted)
storage temp.: Inert atmosphere,Room Temperature
pka: 9.58 · 9.58±0.20(Predicted)
Appearance: Off-white to light yellow Solid
InChI: InChI=1S/C9H8O3/c10-6-1-2-9-7(5-6)8(11)3-4-12-9/h1-2,5,10H,3-4H2
InChIKey: HTKPIKIGEYFNBY-UHFFFAOYSA-N
SMILES: C1OC2=CC=C(O)C=C2C(=O)C1
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338