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Molecule
2-Benzylaniline
CAS: 28059-64-5 · C13H13N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 28059-64-5
- Molecular Formula
- C13H13N
- Molecular Mass
- 183.25 g/mol
Identifiers
CAS Registry Number
28059-64-5
SMILES
Nc1ccccc1Cc1ccccc1
InChI Key
DWOBGCPUQNFAFB-UHFFFAOYSA-N
InChI
InChI=1S/C13H13N/c14-13-9-5-4-8-12(13)10-11-6-2-1-3-7-11/h1-9H,10,14H2
Names and Synonyms
- 2-Benzylaniline Systematic Name
- Benzenamine, 2-(phenylmethyl)- Synonym
- o-Toluidine, α-phenyl- Synonym
- 2-(Phenylmethyl)benzenamine Synonym
- o-Benzylaniline Synonym
- o-Aminodiphenylmethane Synonym
- 2-Benzylaniline Synonym
- (2-Aminophenyl)phenylmethane Synonym
- 2-Benzylbenzenamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 183.25 g/mol | CAS Common Chemistry |
| 183.25400000000002 g/mol | RDKit | |
| 183.254 g/mol | RDKit | |
| Canonical SMILES | NC=1C=CC=CC1CC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H13N/c14-13-9-5-4-8-12(13)10-11-6-2-1-3-7-11/h1-9H,10,14H2 | CAS Common Chemistry |
| InChI Key | InChIKey=DWOBGCPUQNFAFB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 52 °C | CAS Common Chemistry |
| Name | 2-Benzylaniline | 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 | 26.02 Ų | RDKit |
| LogP | 2.8596000000000013 | RDKit |
| 2.8596 | RDKit | |
| Molar Refractivity | 60.102400000000024 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0769 | RDKit |
| 0.08 | chempirical lib | |
| Exact Mass | 183.104799416 g/mol | RDKit |
| Boiling Point | 190-191 °C @ 22 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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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.
External Resources
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MW = 183.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H13N.
