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Tris(p-nitrobenzyl) Phosphate

CAT: 0572-TRC-T886060-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-T886060-100MGSize:100 mg
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CAS Number
66777-93-3
Synonyms
4-Nitro-benzenemethanol Phosphate; NSC 401698;
Hazard Statement
No Data Available
Smiles
[O-][N+](=O)c1ccc(COP(=O)(OCc2ccc(cc2)[N+](=O)[O-])OCc3ccc(cc3)[N+](=O)[O-])cc1
Molecular Formula
C21H18N3O10P
Molecular Weight
503.36
Shipping Conditions
Room Temperature

Chemical Information

Tris(p-nitrobenzyl) Phosphate
CAS Number66777-93-3
PubChem CID344657
IUPAC Nametris[(4-nitrophenyl)methyl] phosphate
Molecular FormulaC21H18N3O10P
Molecular Weight503.4
XLogP3.5
Topological Polar Surface Area182
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count10
Rotatable Bond Count9
Heavy Atom Count35
Formal Charge0
Complexity659
SMILES
C1=CC(=CC=C1COP(=O)(OCC2=CC=C(C=C2)[N+](=O)[O-])OCC3=CC=C(C=C3)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C21H18N3O10P/c25-22(26)19-7-1-16(2-8-19)13-32-35(31,33-14-17-3-9-20(10-4-17)23(27)28)34-15-18-5-11-21(12-6-18)24(29)30/h1-12H,13-15H2
InChIKey
VFVYCNYEQFSMLG-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Tris(p-nitrobenzyl) Phosphate
CAS: 66777-93-3
CID: 344657
Formula: C21H18N3O10P
MW: 503.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight503.4
XLogP33.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count10
Rotatable Bond Count9
Exact Mass503.07298078
Monoisotopic Mass503.07298078
Topological Polar Surface Area182 Ų
Heavy Atom Count35
Formal Charge0
Complexity659
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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MBS6048468-01Tris(p-nitrobenzyl) Phosphate
262739-01Bis (p-nitrobenzyl) phosphate
291057-01Tris (p-tert-butylphenyl) phosphate
FT61197-01Tris (trimethylsilyl) phosphate
sc-301954ATris phosphate dibasic
sc-251409Tris phosphate monobasic
PC450502-01Tris (hexafluoroisopropyl) phosphate
OR1029088-01Tris (Tribromoneopenthyl) Phosphate
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