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1- (2,6-Dichlorophenyl) propan-1-one

CAT: 0926-LAC79292-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0926-LAC79292-01Size:50 mg
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CAS Number
1261792-92-0
MDL Number
MFCD18394766
Smiles
CCC (=O) C1=C (C=CC=C1Cl) Cl
Molecular Formula
C9H8Cl2O
Molecular Weight
203.06 g/mol
Controlled
No

Chemical Information

1-(2,6-Dichlorophenyl)propan-1-one
CAS Number1261792-92-0
PubChem CID54542041
IUPAC Name1-(2,6-dichlorophenyl)propan-1-one
Molecular FormulaC9H8Cl2O
Molecular Weight203.06
XLogP3.3
Topological Polar Surface Area17.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
Heavy Atom Count12
Formal Charge0
Complexity160
SMILES
CCC(=O)C1=C(C=CC=C1Cl)Cl
InChI
InChI=1S/C9H8Cl2O/c1-2-8(12)9-6(10)4-3-5-7(9)11/h3-5H,2H2,1H3
InChIKey
ICSKLVVLACKLMV-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-(2,6-Dichlorophenyl)propan-1-one
CAS: 1261792-92-0
CID: 54542041
Formula: C9H8Cl2O
MW: 203.06
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight203.06
XLogP33.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
Exact Mass201.9952203
Monoisotopic Mass201.9952203
Topological Polar Surface Area17.1 Ų
Heavy Atom Count12
Formal Charge0
Complexity160
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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