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Monobutyl Phosphate-d9

CAT: 0024-sc-484912Size: 2.5 mgDry Ice: NoHazardous: No
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CAT#:0024-sc-484912Size:2.5 mg
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CAS Number
156213-20-6

Chemical Information

Monobutyl Phosphate-d9
CAS Number156213-20-6
PubChem CID131668140
IUPAC Name1,1,2,2,3,3,4,4,4-nonadeuteriobutyl dihydrogen phosphate
Molecular FormulaC4H11O4P
Molecular Weight163.16
XLogP-0.3
Topological Polar Surface Area66.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Heavy Atom Count9
Formal Charge0
Complexity107
SMILES
[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])OP(=O)(O)O
InChI
InChI=1S/C4H11O4P/c1-2-3-4-8-9(5,6)7/h2-4H2,1H3,(H2,5,6,7)/i1D3,2D2,3D2,4D2
InChIKey
BNMJSBUIDQYHIN-YNSOAAEFSA-N
Chemical Structure
2D Structure
2D structure of Monobutyl Phosphate-d9
CAS: 156213-20-6
CID: 131668140
Formula: C4H11O4P
MW: 163.16
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight163.16
XLogP3-0.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Exact Mass163.09598654
Monoisotopic Mass163.09598654
Topological Polar Surface Area66.8 Ų
Heavy Atom Count9
Formal Charge0
Complexity107
Isotope Atom Count9
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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