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6,6,6-trichloro-5-hydroxy-2,2-dimethylhexan-3-one

CAT: 0127-OR24551Size: 1 EachDry Ice: NoHazardous: No
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CAS Number
1552-30-3
MDL Number
MFCD00219336
Smiles
CC (C) (C) C (=O) CC (O) C (Cl) (Cl) Cl

Chemical Information

6,6,6-Trichloro-5-hydroxy-2,2-dimethylhexan-3-one
CAS Number1552-30-3
PubChem CID2777869
IUPAC Name6,6,6-trichloro-5-hydroxy-2,2-dimethylhexan-3-one
Molecular FormulaC8H13Cl3O2
Molecular Weight247.5
XLogP2.5
Topological Polar Surface Area37.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Heavy Atom Count13
Formal Charge0
Complexity191
SMILES
CC(C)(C)C(=O)CC(C(Cl)(Cl)Cl)O
InChI
InChI=1S/C8H13Cl3O2/c1-7(2,3)5(12)4-6(13)8(9,10)11/h6,13H,4H2,1-3H3
InChIKey
FQGPSSYHVXSBCF-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 6,6,6-Trichloro-5-hydroxy-2,2-dimethylhexan-3-one
CAS: 1552-30-3
CID: 2777869
Formula: C8H13Cl3O2
MW: 247.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight247.5
XLogP32.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Exact Mass245.998113
Monoisotopic Mass245.998113
Topological Polar Surface Area37.3 Ų
Heavy Atom Count13
Formal Charge0
Complexity191
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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