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Compound Fr12978

CAT: 0931-Fr12978-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-Fr12978-02Size:10 mg
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CAS Number
6097-32-1
Bioactivity
Compound Fr12978, with CAS No. 6097-32-1, is a fragment molecule that serves as an important scaffold for molecular linking, expansion, and modification. Compound Fr12978 provides a structural basis and research tool for the design and screening of novel drug candidates, and is commonly used in drug discovery, drug synthesis, and related research.
Smiles
CC(=O)Cc1ccc(Cl)c(Cl)c1
Molecular Formula
C9H8Cl2O
Molecular Weight
203.07
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

3',4'-Dichloropropiophenone
CAS Number6097-32-1
PubChem CID81060
IUPAC Name1-(3,4-dichlorophenyl)propan-2-one
Molecular FormulaC9H8Cl2O
Molecular Weight203.06
XLogP3.2
Topological Polar Surface Area17.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
Heavy Atom Count12
Formal Charge0
Complexity170
SMILES
CC(=O)CC1=CC(=C(C=C1)Cl)Cl
InChI
InChI=1S/C9H8Cl2O/c1-6(12)4-7-2-3-8(10)9(11)5-7/h2-3,5H,4H2,1H3
InChIKey
AJUAASWQUWIMHM-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3',4'-Dichloropropiophenone
CAS: 6097-32-1
CID: 81060
Formula: C9H8Cl2O
MW: 203.06
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight203.06
XLogP33.2
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
Complexity170
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

Related Products

CatalogName
Fr12977-01Compound Fr12977
Fr12678-01Compound Fr12678
Fr12478-01Compound Fr12478
Fr12278-01Compound Fr12278
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Fr12972-01Compound Fr12972
Fr12970-01Compound Fr12970
Fr12928-01Compound Fr12928
Fr12988-01Compound Fr12988
Fr12987-01Compound Fr12987

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HY-U00358Compound 2
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HY-14176-01Compound E
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1898-1000Compound 34
MBS3613725-01Compound 3344
MBS3613444-01Compound W
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