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Compound 1186603-47-3

CAT: 0931-TPL0076-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-TPL0076-01Size:50 mg
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CAS Number
1186603-47-3
Purity
0.998
Bioactivity
Compound 1186603-47-3, with CAS No. 1186603-47-3, is a fragment molecule that serves as an important scaffold for molecular linking, expansion, and modification. Compound 1186603-47-3 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
Clc1ccc(C#Cc2ccccc2)c(C=O)c1
Molecular Formula
C15H9ClO
Molecular Weight
240.69
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

5-Chloro-2-(phenylethynyl)benzaldehyde
CAS Number1186603-47-3
PubChem CID46901291
IUPAC Name5-chloro-2-(2-phenylethynyl)benzaldehyde
Molecular FormulaC15H9ClO
Molecular Weight240.68
XLogP4
Topological Polar Surface Area17.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count3
Heavy Atom Count17
Formal Charge0
Complexity318
SMILES
C1=CC=C(C=C1)C#CC2=C(C=C(C=C2)Cl)C=O
InChI
InChI=1S/C15H9ClO/c16-15-9-8-13(14(10-15)11-17)7-6-12-4-2-1-3-5-12/h1-5,8-11H
InChIKey
HXSGNDDPFCKTOS-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 5-Chloro-2-(phenylethynyl)benzaldehyde
CAS: 1186603-47-3
CID: 46901291
Formula: C15H9ClO
MW: 240.68
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight240.68
XLogP34
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count3
Exact Mass240.0341926
Monoisotopic Mass240.0341926
Topological Polar Surface Area17.1 Ų
Heavy Atom Count17
Formal Charge0
Complexity318
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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