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1,3-Diphenoxy-2-propanol

CAT: 0013-GTR19250683-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19250683-01Size:50 mg
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Description
1,3-Diphenoxy-2-propanol
CAS Number
622-04-8
Field of Research
Pharmacology & Drug Discovery
Smiles
OC (COC1=CC=CC=C1) COC1=CC=CC=C1
Molecular Formula
C15H16O3
Molecular Weight
244.28
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

1,3-Diphenoxy-2-propanol
CAS Number622-04-8
PubChem CID12140
IUPAC Name1,3-diphenoxypropan-2-ol
Molecular FormulaC15H16O3
Molecular Weight244.28
XLogP3.6
Topological Polar Surface Area38.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count6
Heavy Atom Count18
Formal Charge0
Complexity186
SMILES
C1=CC=C(C=C1)OCC(COC2=CC=CC=C2)O
InChI
InChI=1S/C15H16O3/c16-13(11-17-14-7-3-1-4-8-14)12-18-15-9-5-2-6-10-15/h1-10,13,16H,11-12H2
InChIKey
NKCVHIPHZCIEFC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1,3-Diphenoxy-2-propanol
CAS: 622-04-8
CID: 12140
Formula: C15H16O3
MW: 244.28
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight244.28
XLogP33.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count6
Exact Mass244.109944368
Monoisotopic Mass244.109944368
Topological Polar Surface Area38.7 Ų
Heavy Atom Count18
Formal Charge0
Complexity186
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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