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4-Benzyloxybenzaldehyde

CAT: 0931-TPL0379-01Size: 1 gDry Ice: NoHazardous: No
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CAT#:0931-TPL0379-01Size:1 g
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CAS Number
4397-53-9
Purity
0.9973
Bioactivity
4-Benzyloxybenzaldehyde, with CAS No. 4397-53-9, is a fragment molecule that serves as an important scaffold for molecular linking, expansion, and modification. 4-Benzyloxybenzaldehyde 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
O=CC1=CC=C(OCC2=CC=CC=C2)C=C1
Molecular Formula
C14H12O2
Molecular Weight
212.248
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Benzaldehyde, 4-(phenylmethoxy)-
CAS Number4397-53-9
PubChem CID78109
IUPAC Name4-phenylmethoxybenzaldehyde
Molecular FormulaC14H12O2
Molecular Weight212.24
XLogP3.3
Topological Polar Surface Area26.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count4
Heavy Atom Count16
Formal Charge0
Complexity201
SMILES
C1=CC=C(C=C1)COC2=CC=C(C=C2)C=O
InChI
InChI=1S/C14H12O2/c15-10-12-6-8-14(9-7-12)16-11-13-4-2-1-3-5-13/h1-10H,11H2
InChIKey
ZVTWZSXLLMNMQC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Benzaldehyde, 4-(phenylmethoxy)-
CAS: 4397-53-9
CID: 78109
Formula: C14H12O2
MW: 212.24
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight212.24
XLogP33.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count4
Exact Mass212.083729621
Monoisotopic Mass212.083729621
Topological Polar Surface Area26.3 Ų
Heavy Atom Count16
Formal Charge0
Complexity201
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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