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N-Phenyl-3-(Phosphonooxy)-2-Naphthalenecarboxamide
CAS: 13989-98-5 | C17H14NO5P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13989-98-5
Molecular Formula:
C17H14NO5P
Molecular Mass:
343.28 g/mol
Names and Synonyms:
N-Phenyl-3-(Phosphonooxy)-2-Naphthalenecarboxamide
2-Naphthalenecarboxamide, N-phenyl-3-(phosphonooxy)-
2-Naphthanilide, 3-hydroxy-, dihydrogen phosphate (ester)
2-Naphthanilide, 3-hydroxy-, phosphate
N-Phenyl-3-(phosphonooxy)-2-naphthalenecarboxamide
Naphthol AS phosphate
Identifiers:
SMILES:
O=P(O)(O)Oc1cc2ccccc2cc1C(O)=Nc1ccccc1
InChI:
InChI=1S/C17H14NO5P/c19-17(18-14-8-2-1-3-9-14)15-10-12-6-4-5-7-13(12)11-16(15)23-24(20,21)22/h1-11H,(H,18,19)(H2,20,21,22)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 343.28 g/mol | CAS Common Chemistry |
| 343.27500000000003 g/mol | RDKit | |
| 343.060959178 g/mol | RDKit | |
| Canonical SMILES | O=C(NC=1C=CC=CC1)C2=CC=3C=CC=CC3C=C2OP(=O)(O)O | CAS Common Chemistry |
| InChI | InChI=1S/C17H14NO5P/c19-17(18-14-8-2-1-3-9-14)15-10-12-6-4-5-7-13(12)11-16(15)23-24(20,21)22/h1-11H,(H,18,19)(H2,20,21,22) | CAS Common Chemistry |
| InChI Key | InChIKey=KVIYXIWBXOQZDN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N-Phenyl-3-(phosphonooxy)-2-naphthalenecarboxamide | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 99.35000000000001 Ų | RDKit |
| LogP | 3.947600000000002 | RDKit |
| Molar Refractivity | 91.8879 | RDKit |
