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Compound Fr12623

CAT: 0931-Fr12623-02Size: 5 gDry Ice: NoHazardous: No
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CAT#:0931-Fr12623-02Size:5 g
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CAS Number
2642-63-9
Bioactivity
Compound Fr12623, with CAS No. 2642-63-9, is a fragment molecule that serves as an important scaffold for molecular linking, expansion, and modification. Compound Fr12623 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)C1=CC(Cl)=C(Cl)C=C1
Molecular Formula
C8H6Cl2O
Molecular Weight
189.04
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Ethanone, 1-(3,4-dichlorophenyl)-
CAS Number2642-63-9
PubChem CID75841
IUPAC Name1-(3,4-dichlorophenyl)ethanone
Molecular FormulaC8H6Cl2O
Molecular Weight189.04
XLogP3.1
Topological Polar Surface Area17.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count1
Heavy Atom Count11
Formal Charge0
Complexity158
SMILES
CC(=O)C1=CC(=C(C=C1)Cl)Cl
InChI
InChI=1S/C8H6Cl2O/c1-5(11)6-2-3-7(9)8(10)4-6/h2-4H,1H3
InChIKey
WBPAOUHWPONFEQ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Ethanone, 1-(3,4-dichlorophenyl)-
CAS: 2642-63-9
CID: 75841
Formula: C8H6Cl2O
MW: 189.04
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight189.04
XLogP33.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count1
Exact Mass187.9795702
Monoisotopic Mass187.9795702
Topological Polar Surface Area17.1 Ų
Heavy Atom Count11
Formal Charge0
Complexity158
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
Fr12613-01Compound Fr12613
Fr12626-01Compound Fr12626
Fr12633-01Compound Fr12633
Fr12723-01Compound Fr12723
Fr12621-01Compound Fr12621
Fr12693-01Compound Fr12693
Fr12523-01Compound Fr12523
Fr12223-01Compound Fr12223
Fr12923-01Compound Fr12923
Fr12823-01Compound Fr12823

Alternative Products

CatalogName
ALX-550-516-M025Compound A
XXC35825-01Compound 3a
HY-14176-01Compound E
255023-01Compound 401
HY-U00358Compound 2
1898-200Compound 34
2573-5Compound 112254
MBS3613444-01Compound W
MBS3613725-01Compound 3344
MBS3613756-01Compound 23

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