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4-nitrophenyl hydrogen methylphosphonate

CAT: 1299-RG-E140866-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RG-E140866-01Size:10 mg
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CAS Number
1832-64-0
Synonyms
4-nitrophenyl hydrogen methylphosphonate
Molecular Formula
C7H8NO5P
Molecular Weight
217.12
Product Name Synonym
4-nitrophenyl hydrogen methylphosphonate

Chemical Information

4-Nitrophenyl methylphosphonate

4-nitrophenyl methylphosphonate is a C-nitro compound that is a phosphonate transition state analogue with affinity for catalytic antibody (esterase) CNJ206. It has a role as an epitope. It is a C-nitro compound and an organophosphonate oxoanion.

CAS Number1832-64-0
PubChem CID46224543
IUPAC Namemethyl-(4-nitrophenoxy)phosphinate
Molecular FormulaC7H7NO5P-
Molecular Weight216.11
XLogP0.5
Topological Polar Surface Area95.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Heavy Atom Count14
Formal Charge-1
Complexity247
SMILES
CP(=O)([O-])OC1=CC=C(C=C1)[N+](=O)[O-]
InChI
InChI=1S/C7H8NO5P/c1-14(11,12)13-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,11,12)/p-1
InChIKey
VJPXTXIEAOSJBR-UHFFFAOYSA-M
Chemical Structure
2D Structure
2D structure of 4-Nitrophenyl methylphosphonate
CAS: 1832-64-0
CID: 46224543
Formula: C7H7NO5P-
MW: 216.11
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight216.11
XLogP30.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Exact Mass216.00618432
Monoisotopic Mass216.00618432
Topological Polar Surface Area95.2 Ų
Heavy Atom Count14
Formal Charge-1
Complexity247
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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GCA14952-01(4-Hydroxybutyl) hydrogen succinate
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