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Compound EN300-1716899

CAT: 0931-TPL0430-01Size: 200 mgDry Ice: NoHazardous: No
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CAT#:0931-TPL0430-01Size:200 mg
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CAS Number
164522-90-1
Bioactivity
Compound EN300-1716899, with CAS No. 164522-90-1, is a fragment molecule that serves as an important scaffold for molecular linking, expansion, and modification. Compound EN300-1716899 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
Clc1cccc(Oc2ccc(C=O)cc2)c1
Molecular Formula
C13H9ClO2
Molecular Weight
232.662
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

4-(3-Chlorophenoxy)benzaldehyde
CAS Number164522-90-1
PubChem CID10847214
IUPAC Name4-(3-chlorophenoxy)benzaldehyde
Molecular FormulaC13H9ClO2
Molecular Weight232.66
XLogP4
Topological Polar Surface Area26.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Heavy Atom Count16
Formal Charge0
Complexity224
SMILES
C1=CC(=CC(=C1)Cl)OC2=CC=C(C=C2)C=O
InChI
InChI=1S/C13H9ClO2/c14-11-2-1-3-13(8-11)16-12-6-4-10(9-15)5-7-12/h1-9H
InChIKey
BGMYGFFWBQIXHN-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-(3-Chlorophenoxy)benzaldehyde
CAS: 164522-90-1
CID: 10847214
Formula: C13H9ClO2
MW: 232.66
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight232.66
XLogP34
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Exact Mass232.0291072
Monoisotopic Mass232.0291072
Topological Polar Surface Area26.3 Ų
Heavy Atom Count16
Formal Charge0
Complexity224
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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