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3-Aminobiphenyl
CAS: 2243-47-2 | C12H11N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2243-47-2
Molecular Formula:
C12H11N
Molecular Mass:
169.23 g/mol
Names and Synonyms:
3-Aminobiphenyl
[1,1′-Biphenyl]-3-amine
3-Biphenylamine
3-Aminobiphenyl
m-Phenylaniline
m-Aminobiphenyl
3-Phenylaniline
(1,1′-Biphenyl-3-yl)amine
3-Amino-1,1′-biphenyl
Identifiers:
SMILES:
Nc1cccc(-c2ccccc2)c1
InChI:
InChI=1S/C12H11N/c13-12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-9H,13H2
Key Properties
Boiling Point
177-178 °C @ Press: 18 Torr
CAS Common Chemistry
Melting Point
31-31.5 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 169.23 g/mol | CAS Common Chemistry |
| 169.227 g/mol | RDKit | |
| 169.089149352 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/3-Aminobiphenyl | CAS Common Chemistry |
| Boiling Point | 177-178 °C @ Press: 18 Torr | 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 |
| Molar Refractivity | 56.29040000000002 | RDKit |
