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Molecule
Benzenamine, N-Phenyl-, Hydrochloride (1:1)
CAS: 537-67-7 · C12H12ClN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 537-67-7
- Molecular Formula
- C12H12ClN
- Molecular Mass
- 205.69 g/mol
Identifiers
CAS Registry Number
537-67-7
SMILES
Cl.c1ccc(Nc2ccccc2)cc1
InChI Key
JEFJSEIUEJBMSR-UHFFFAOYSA-N
InChI
InChI=1S/C12H11N.ClH/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;/h1-10,13H;1H
Names and Synonyms
- Benzenamine, N-Phenyl-, Hydrochloride (1:1) Synonym
- Benzenamine, N-phenyl-, hydrochloride (1:1) Synonym
- Diphenylamine, hydrochloride Synonym
- Benzenamine, N-phenyl-, hydrochloride Synonym
- Diphenylammonium chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 205.69 g/mol | CAS Common Chemistry |
| 205.68800000000005 g/mol | RDKit | |
| 205.688 g/mol | RDKit | |
| 205.685 g/mol | chempirical lib | |
| Canonical SMILES | Cl.C=1C=CC(=CC1)NC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H11N.ClH/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;/h1-10,13H;1H | CAS Common Chemistry |
| InChI Key | InChIKey=JEFJSEIUEJBMSR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzenamine, N-phenyl-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 12.03 Ų | RDKit |
| LogP | 3.852000000000002 | RDKit |
| 3.852 | RDKit | |
| Molar Refractivity | 63.41470000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 205.065827064 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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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.
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MW = 205.69 g/mol. Edit any field — others recompute live.
