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4-Methoxy[1,1′-Biphenyl]-3-Amine
CAS: 39811-17-1 | C13H13NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
39811-17-1
Molecular Formula:
C13H13NO
Molecular Mass:
199.25 g/mol
Names and Synonyms:
4-Methoxy[1,1′-Biphenyl]-3-Amine
[1,1′-Biphenyl]-3-amine, 4-methoxy-
4-Methoxy[1,1′-biphenyl]-3-amine
3-Amino-4-methoxybiphenyl
5-Phenyl-o-anisidine
5-Phenyl-2-anisidine
2-Methoxy-5-phenylaniline
(4-Methoxy-1,1′-biphenyl-3-yl)amine
4-Methoxybiphenyl-3-ylamine
4-Methoxybiphenyl-3-amine
Identifiers:
SMILES:
COc1ccc(-c2ccccc2)cc1N
InChI:
InChI=1S/C13H13NO/c1-15-13-8-7-11(9-12(13)14)10-5-3-2-4-6-10/h2-9H,14H2,1H3
Key Properties
Melting Point
80-81 °C @ Solvent: Ethanol
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 | 199.25 g/mol | CAS Common Chemistry |
| 199.253 g/mol | RDKit | |
| 199.099714036 g/mol | RDKit | |
| Canonical SMILES | O(C=1C=CC(=CC1N)C=2C=CC=CC2)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H13NO/c1-15-13-8-7-11(9-12(13)14)10-5-3-2-4-6-10/h2-9H,14H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DTYBRSLINXBXMP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 80-81 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 4-Methoxy[1,1′-biphenyl]-3-amine | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 35.25 Ų | RDKit |
| LogP | 2.9444 | RDKit |
| Molar Refractivity | 62.842400000000026 | RDKit |
