Benzoic acid, 3-fluoro-2-hydroxypropyl ester
Basic information
- CAS
62522-72-9- Standard SMILES
O=C(OCC(O)CF)c1ccccc1- InChIKey
JGVDQMMPENFZTL-UHFFFAOYSA-N- Molecular formula
- C10H11FO3
- Average molar mass
- 198.19 g/mol
- Monoisotopic mass
- 198.06922237
Names & identifiers
- Preferred name
- Benzoic acid, 3-fluoro-2-hydroxypropyl ester
- IUPAC
- (3-fluoro-2-hydroxypropyl) benzoate
- English name
- 3-Fluoro-2-hydroxypropyl=benzoate
- Molecular formula
- C10H11FO3
- Molecular weight
- 198.19
Names & synonyms
62522-72-9BENZOIC ACID, 3-FLUORO-2-HYDROXYPROPYL ESTERRefChem:10790753-Fluoro-2-hydroxypropyl benzoate1-Benzoyloxy-3-fluoropropan-2-olBRN 2262193CHEMBL3276481DTXSID20978116DB-3664863-Fluoro-2-hydroxypropyl=benzoate1,2-Propanediol, 3-fluoro-, 1-benzoate
Database identifiers
- CAS
62522-72-9- PubChem CID
- 44086
- DTXSID
DTXSID20978116- ChEMBL
CHEMBL3276481- Nikkaji
- J83.412B
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 178
Physicochemical properties
- Boiling point
- 326 · 326.0±32.0 °C(Predicted)
- Density
- 1.21 · 1.210±0.06 g/cm3(Predicted)
- pka
- 12.79 · 12.79±0.20(Predicted)
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Related reactions
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Compound notes
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