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4-[2-(2-Chlorophenyl)Diazenyl]-3-Hydroxy-N-Phenyl-2-Naphthalenecarboxamide
CAS: 6410-26-0 | C23H16ClN3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6410-26-0
Molecular Formula:
C23H16ClN3O2
Molecular Mass:
401.85 g/mol
Names and Synonyms:
4-[2-(2-Chlorophenyl)Diazenyl]-3-Hydroxy-N-Phenyl-2-Naphthalenecarboxamide
2-Naphthalenecarboxamide, 4-[2-(2-chlorophenyl)diazenyl]-3-hydroxy-N-phenyl-
C.I. Pigment Red 21
2-Naphthalenecarboxamide, 4-[(2-chlorophenyl)azo]-3-hydroxy-N-phenyl-
2-Naphthanilide, 4-(o-chlorophenylazo)-3-hydroxy-
4-[2-(2-Chlorophenyl)diazenyl]-3-hydroxy-N-phenyl-2-naphthalenecarboxamide
C.I. 12300
Sanyo Fast Red CR
Syton Fast Red FR
Permanent Red FR
Scarlet 3132
PR 21
Pigment Red 21
SM 9811
Identifiers:
SMILES:
OC(=Nc1ccccc1)c1cc2ccccc2c(N=Nc2ccccc2Cl)c1O
InChI:
InChI=1S/C23H16ClN3O2/c24-19-12-6-7-13-20(19)26-27-21-17-11-5-4-8-15(17)14-18(22(21)28)23(29)25-16-9-2-1-3-10-16/h1-14,28H,(H,25,29)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 |
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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 | 401.85 g/mol | CAS Common Chemistry |
| 401.85300000000007 g/mol | RDKit | |
| 401.09310443199996 g/mol | RDKit | |
| Canonical SMILES | O=C(NC=1C=CC=CC1)C2=CC=3C=CC=CC3C(N=NC=4C=CC=CC4Cl)=C2O | CAS Common Chemistry |
| InChI | InChI=1S/C23H16ClN3O2/c24-19-12-6-7-13-20(19)26-27-21-17-11-5-4-8-15(17)14-18(22(21)28)23(29)25-16-9-2-1-3-10-16/h1-14,28H,(H,25,29) | CAS Common Chemistry |
| InChI Key | InChIKey=XNANGTRPTFPPPE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-[2-(2-Chlorophenyl)diazenyl]-3-hydroxy-N-phenyl-2-naphthalenecarboxamide | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 77.54 Ų | RDKit |
| LogP | 7.250500000000004 | RDKit |
| Molar Refractivity | 116.50860000000002 | RDKit |
