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Molecule
N-Phenyl-2-Pyrimidinamine
CAS: 57356-49-7 · C10H9N3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 57356-49-7
- Molecular Formula
- C10H9N3
- Molecular Mass
- 171.20 g/mol
Identifiers
CAS Registry Number
57356-49-7
SMILES
c1ccc(Nc2ncccn2)cc1
InChI Key
XGXNTJHZPBRBHJ-UHFFFAOYSA-N
InChI
InChI=1S/C10H9N3/c1-2-5-9(6-3-1)13-10-11-7-4-8-12-10/h1-8H,(H,11,12,13)
Names and Synonyms
- N-Phenyl-2-Pyrimidinamine Common Name
- 2-Pyrimidinamine, N-phenyl- Synonym
- Pyrimidine, 2-anilino- Synonym
- N-Phenyl-2-pyrimidinamine Synonym
- 2-Anilinopyrimidine Synonym
- 2-(Phenylamino)pyrimidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 171.20 g/mol | CAS Common Chemistry |
| 171.203 g/mol | RDKit | |
| Canonical SMILES | N=1C=CC=NC1NC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C10H9N3/c1-2-5-9(6-3-1)13-10-11-7-4-8-12-10/h1-8H,(H,11,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=XGXNTJHZPBRBHJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 116 °C | CAS Common Chemistry |
| Name | N-Phenyl-2-pyrimidinamine | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 37.81 Ų | RDKit |
| 36.75 Ų | chempirical lib | |
| LogP | 2.2202 | RDKit |
| Molar Refractivity | 51.75670000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 171.079647288 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 171.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H9N3.
