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Molecule
N-Benzylideneaniline
CAS: 538-51-2 · C13H11N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 538-51-2
- Molecular Formula
- C13H11N
- Molecular Mass
- 181.24 g/mol
Identifiers
CAS Registry Number
538-51-2
SMILES
C(=Nc1ccccc1)c1ccccc1
InChI Key
UVEWQKMPXAHFST-UHFFFAOYSA-N
InChI
InChI=1S/C13H11N/c1-3-7-12(8-4-1)11-14-13-9-5-2-6-10-13/h1-11H
Names and Synonyms
- N-Benzylideneaniline Synonym
- Benzenamine, N-(phenylmethylene)- Synonym
- Aniline, N-benzylidene- Synonym
- N-(Phenylmethylene)benzenamine Synonym
- Benzaldehyde anil Synonym
- N-Benzylideneaniline Synonym
- N-Benzalaniline Synonym
- M4 (amine) Synonym
- N-Phenylbenzenemethanimine Synonym
- N-Phenylbenzylideneimine Synonym
- M4 Synonym
- Benzaldehyde N-phenylimine Synonym
- N-Phenylbenzaldimine Synonym
- Phenyl(benzylidene)amine Synonym
- Benzylideneaniline Synonym
- (Benzylidene)phenylamine Synonym
- N-(Phenylmethylidene)benzenamine Synonym
- NSC 736 Synonym
- Diphenylimine Synonym
- N-Benzylidenebenzenamine Synonym
- N-Phenylbenzylimine Synonym
- N-Benzylidenenaniline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 181.24 g/mol | CAS Common Chemistry |
| 181.238 g/mol | RDKit | |
| Boiling Point | 310 °C | CAS Common Chemistry |
| Canonical SMILES | N(=CC=1C=CC=CC1)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H11N/c1-3-7-12(8-4-1)11-14-13-9-5-2-6-10-13/h1-11H | CAS Common Chemistry |
| InChI Key | InChIKey=UVEWQKMPXAHFST-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 54 °C | CAS Common Chemistry |
| Name | N-Benzylideneaniline | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 12.36 Ų | RDKit |
| LogP | 3.4372000000000016 | RDKit |
| 3.4372 | RDKit | |
| Molar Refractivity | 60.138000000000034 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 181.089149352 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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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 = 181.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H11N.
