5,5,5-Trichloro-4-hydroxypentan-2-one
Basic information
- CAS
1552-33-6- Standard SMILES
CC(=O)CC(O)C(Cl)(Cl)Cl- InChIKey
HWXDMAWAKHEIDB-UHFFFAOYSA-N- Molecular formula
- C5H7Cl3O2
- Average molar mass
- 205.46 g/mol
- Monoisotopic mass
- 203.951163
Names & identifiers
- Preferred name
- 5,5,5-Trichloro-4-hydroxypentan-2-one
- IUPAC
- 5,5,5-trichloro-4-hydroxypentan-2-one
- English name
- 5,5,5-Trichloro-4-hydroxypentan-2-one
- Molecular formula
- C5H7Cl3O2
- Molecular weight
- 205.47
Names & synonyms
5,5,5-trichloro-4-hydroxypentan-2-one1552-33-6NSC23194SCHEMBL3224348NSC17024NSC-17024NSC-231942-Pentanone,5,5,5-trichloro-4-hydroxy-2-Pentanone, 5,5,5-trichloro-4-hydroxy-DS-004338
Database identifiers
- CAS
1552-33-6- PubChem CID
- 226500
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 129
Experimental & physicochemical properties
SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy
Physicochemical properties
- Melting point
- 75 °C · 75 °C
- Boiling point
- 279.9 · 279.9±40.0 °C(Predicted)
- Density
- 1.464 · 1.464±0.06 g/cm3(Predicted)
- pka
- 11.99 · 11.99±0.20(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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