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Molecule
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
Identifiers
CAS Registry Number
131-22-6
SMILES
Nc1ccc(N=Nc2ccccc2)c2ccccc12
InChI Key
IICHURGZQPGTRD-UHFFFAOYSA-N
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
Names and Synonyms
- 4-(2-Phenyldiazenyl)-1-Naphthalenamine Systematic Name
- 1-Naphthalenamine, 4-(2-phenyldiazenyl)- Synonym
- C.I. Solvent Yellow 4 Synonym
- 1-Naphthalenamine, 4-(phenylazo)- Synonym
- 1-Naphthylamine, 4-phenylazo- Synonym
- 4-(2-Phenyldiazenyl)-1-naphthalenamine Synonym
- C.I. 11350 Synonym
- α-Naphthyl red Synonym
- Nubian Yellow TB Synonym
- 4-(Phenylazo)-α-naphthylamine Synonym
- 4-(Phenylazo)-1-naphthylamine Synonym
- 4-Benzeneazo-1-naphthylamine Synonym
- NSC 13974 Synonym
- Naphthyl Red NR Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 247.30 g/mol | CAS Common Chemistry |
| 247.30100000000004 g/mol | RDKit | |
| 247.301 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 |
| 50.74 Ų | RDKit | |
| LogP | 4.837400000000002 | RDKit |
| 4.8374 | RDKit | |
| Molar Refractivity | 78.97840000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 247.110947416 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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.
External Resources
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MW = 247.30 g/mol. Edit any field — others recompute live.
