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4-(2-Phenyldiazenyl)-1-Naphthalenamine
CAS: 131-22-6 | C16H13N3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
131-22-6
Molecular Formula:
C16H13N3
Molecular Mass:
247.30 g/mol
Names and Synonyms:
4-(2-Phenyldiazenyl)-1-Naphthalenamine
1-Naphthalenamine, 4-(2-phenyldiazenyl)-
C.I. Solvent Yellow 4
1-Naphthalenamine, 4-(phenylazo)-
1-Naphthylamine, 4-phenylazo-
4-(2-Phenyldiazenyl)-1-naphthalenamine
C.I. 11350
α-Naphthyl red
Nubian Yellow TB
4-(Phenylazo)-α-naphthylamine
4-(Phenylazo)-1-naphthylamine
4-Benzeneazo-1-naphthylamine
NSC 13974
Naphthyl Red NR
Identifiers:
SMILES:
Nc1ccc(N=Nc2ccccc2)c2ccccc12
InChI:
InChI=1S/C16H13N3/c17-15-10-11-16(14-9-5-4-8-13(14)15)19-18-12-6-2-1-3-7-12/h1-11H,17H2
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 |
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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 | 247.30 g/mol | CAS Common Chemistry |
| 247.30100000000004 g/mol | RDKit | |
| 247.110947416 g/mol | RDKit | |
| Canonical SMILES | N(=NC1=CC=C(N)C=2C=CC=CC12)C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C16H13N3/c17-15-10-11-16(14-9-5-4-8-13(14)15)19-18-12-6-2-1-3-7-12/h1-11H,17H2 | CAS Common Chemistry |
| InChI Key | InChIKey=IICHURGZQPGTRD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-(2-Phenyldiazenyl)-1-naphthalenamine | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 50.739999999999995 Ų | RDKit |
| LogP | 4.837400000000002 | RDKit |
| Molar Refractivity | 78.97840000000004 | RDKit |
