3-Chloro-1-(2-hydroxy-3-methoxy-6-methylphenyl)-1-propanone
Basic information
- CAS
40992-04-9- Standard SMILES
COc1ccc(C)c(C(=O)CCCl)c1O- InChIKey
GCKPTYDLHGACHC-UHFFFAOYSA-N- Molecular formula
- C11H13ClO3
- Average molar mass
- 228.67 g/mol
- Monoisotopic mass
- 228.055322
Names & identifiers
- Preferred name
- 3-Chloro-1-(2-hydroxy-3-methoxy-6-methylphenyl)-1-propanone
- IUPAC
- 3-chloro-1-(2-hydroxy-3-methoxy-6-methylphenyl)propan-1-one
- English name
- 3-Chloro-1-(2-hydroxy-3-methoxy-6-methylphenyl)-1-propanone
- Molecular formula
- C11H13ClO3
- Molecular weight
- 228.67
Names & synonyms
3-Chloro-1-(2-hydroxy-3-methoxy-6-methylphenyl)-1-propanoneDTXSID8034443940992-04-9RefChem:278052DTXCID402955143-chloro-1-(2-hydroxy-3-methoxy-6-methylphenyl)propan-1-oneGCKPTYDLHGACHC-UHFFFAOYSA-N1-Propanone, 3-chloro-1-(2-hydroxy-3-methoxy-6-methylphenyl)-3-Chloro-1-(2-hydroxy-3-methoxy-6-methylphenyl)-1-propanone #
Database identifiers
- CAS
40992-04-9- PubChem CID
- 596887
- DTXSID
DTXSID80344439- Nikkaji
- J112.573G
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 220
Physicochemical properties
- Boiling point
- 338.1 · 338.1±42.0 °C(Predicted)
- Density
- 1.219 · 1.219±0.06 g/cm3(Predicted)
- pka
- 7.84 · 7.84±0.40(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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