5-[(3-fluorobenzyl)oxy]-2-(hydroxymethyl)-4H-pyran-4-one
Basic information
- CAS
865659-14-9- Standard SMILES
O=c1cc(CO)occ1OCc1cccc(F)c1- InChIKey
JAZGVUYYWVMRRM-UHFFFAOYSA-N- Molecular formula
- C13H11FO4
- Average molar mass
- 250.22 g/mol
- Monoisotopic mass
- 250.06413699
Names & identifiers
- Preferred name
- 5-[(3-fluorobenzyl)oxy]-2-(hydroxymethyl)-4H-pyran-4-one
- IUPAC
- 5-[(3-fluorophenyl)methoxy]-2-(hydroxymethyl)pyran-4-one
- English name
- 5-[(3-Fluorobenzyl)oxy]-2-(hydroxymethyl)-4H-pyran-4-one
- Molecular formula
- C13H11FO4
- Molecular weight
- 250.22
Names & synonyms
865659-14-95-[(3-fluorophenyl)methoxy]-2-(hydroxymethyl)-4H-pyran-4-one5-[(3-fluorobenzyl)oxy]-2-(hydroxymethyl)-4H-pyran-4-one5-[(3-fluorophenyl)methoxy]-2-(hydroxymethyl)pyran-4-oneMLS0005472385-((3-Fluorobenzyl)oxy)-2-(hydroxymethyl)-4H-pyran-4-oneSMR000180336CHEMBL1467409BDBM56498cid_3840239DTXSID201186203HMS2399I17
Show more names
4H-Pyran-4-one, 5-[(3-fluorophenyl)methoxy]-2-(hydroxymethyl)-
MFCD03848493AKOS005090885CS-03308125-(3-fluorobenzyl)oxy-2-methylol-pyran-4-one3W-0888SR-01000306867SR-01000306867-15-[(3-fluorophenyl)methoxy]-2-(hydroxymethyl)-4-pyranone
Database identifiers
- CAS
865659-14-9- PubChem CID
- 3840239
- DTXSID
DTXSID201186203- ChEMBL
CHEMBL1467409
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 55.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 375
Physicochemical properties
- Boiling point
- 484.9 · 484.9±45.0 °C(Predicted)
- Density
- 1.35 · 1.35±0.1 g/cm3(Predicted)
- pka
- 14.83 · 14.83±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
- HS Code
- 2932990090 · 2932990090
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- hs_code
- 2932990090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
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Compound notes
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