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Octyl phenyl phosphate

CAT: 0572-TRC-O293858-500MGSize: 500 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-O293858-500MGSize:500 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
115-88-8
Synonyms
Diphenyl octyl phosphate; Octyl diphenyl phosphate
Hazard Statement
Causes skin irritation
Purity
>95% (HPLC)
Smiles
CCCCCCCCOP(=O)(Oc1ccccc1)Oc2ccccc2
Molecular Formula
C20 H27 O4 P
Molecular Weight
362.4
InChI
InChI=1S/C20H27O4P/c1-2-3-4-5-6-13-18-22-25(21,23-19-14-9-7-10-15-19)24-20-16-11-8-12-17-20/h7-12,14-17H,2-6,13,18H2,1H3
Additionnal Information
IUPAC name: octyl diphenyl phosphate
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Diphenyl octyl phosphate
CAS Number115-88-8
PubChem CID8290
IUPAC Nameoctyl diphenyl phosphate
Molecular FormulaC20H27O4P
Molecular Weight362.4
XLogP6.6
Topological Polar Surface Area44.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count12
Heavy Atom Count25
Formal Charge0
Complexity352
SMILES
CCCCCCCCOP(=O)(OC1=CC=CC=C1)OC2=CC=CC=C2
InChI
InChI=1S/C20H27O4P/c1-2-3-4-5-6-13-18-22-25(21,23-19-14-9-7-10-15-19)24-20-16-11-8-12-17-20/h7-12,14-17H,2-6,13,18H2,1H3
InChIKey
YAFOVCNAQTZDQB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Diphenyl octyl phosphate
CAS: 115-88-8
CID: 8290
Formula: C20H27O4P
MW: 362.4
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight362.4
XLogP36.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count12
Exact Mass362.16469634
Monoisotopic Mass362.16469634
Topological Polar Surface Area44.8 Ų
Heavy Atom Count25
Formal Charge0
Complexity352
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