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Molecule
3-Aminobiphenyl
CAS: 2243-47-2 · C12H11N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2243-47-2
- Molecular Formula
- C12H11N
- Molecular Mass
- 169.23 g/mol
Identifiers
CAS Registry Number
2243-47-2
SMILES
Nc1cccc(-c2ccccc2)c1
InChI Key
MUNOBADFTHUUFG-UHFFFAOYSA-N
InChI
InChI=1S/C12H11N/c13-12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-9H,13H2
Names and Synonyms
- 3-Aminobiphenyl Systematic Name
- [1,1′-Biphenyl]-3-amine Synonym
- 3-Biphenylamine Synonym
- 3-Aminobiphenyl Synonym
- m-Phenylaniline Synonym
- m-Aminobiphenyl Synonym
- 3-Phenylaniline Synonym
- (1,1′-Biphenyl-3-yl)amine Synonym
- 3-Amino-1,1′-biphenyl Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 169.23 g/mol | CAS Common Chemistry |
| 169.227 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/3-Aminobiphenyl | CAS Common Chemistry |
| Canonical SMILES | NC1=CC=CC(=C1)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H11N/c13-12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-9H,13H2 | CAS Common Chemistry |
| InChI Key | InChIKey=MUNOBADFTHUUFG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 31-31.5 °C | CAS Common Chemistry |
| Name | 3-Aminobiphenyl | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 2.9358000000000013 | RDKit |
| 2.9358 | RDKit | |
| Molar Refractivity | 56.29040000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 169.089149352 g/mol | RDKit |
| Boiling Point | 177-178 °C @ 18 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 |
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200 ppm
180
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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 = 169.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H11N.
