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3-Methoxydiphenylamine
CAS: 101-16-6 | C13H13NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
101-16-6
Molecular Formula:
C13H13NO
Molecular Mass:
199.25 g/mol
Names and Synonyms:
3-Methoxydiphenylamine
N-(m-Methoxyphenyl)aniline
Benzenamine, 3-methoxy-N-phenyl-
m-Anisidine, N-phenyl-
3-Methoxy-N-phenylbenzenamine
N-Phenyl-m-anisidine
3-Methoxydiphenylamine
m-Methoxydiphenylamine
N-(3-Methoxyphenyl)-N-phenylamine
3-Methoxy-N-phenylaniline
Identifiers:
SMILES:
COc1cccc(Nc2ccccc2)c1
InChI:
InChI=1S/C13H13NO/c1-15-13-9-5-8-12(10-13)14-11-6-3-2-4-7-11/h2-10,14H,1H3
Key Properties
Boiling Point
136-138 °C @ Press: 0.07 Torr
CAS Common Chemistry
Melting Point
73 °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 | 199.25 g/mol | CAS Common Chemistry |
| 199.25300000000001 g/mol | RDKit | |
| 199.099714036 g/mol | RDKit | |
| Boiling Point | 136-138 °C @ Press: 0.07 Torr | CAS Common Chemistry |
| Canonical SMILES | O(C1=CC=CC(=C1)NC=2C=CC=CC2)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H13NO/c1-15-13-9-5-8-12(10-13)14-11-6-3-2-4-7-11/h2-10,14H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MKASXAGBWHIGCF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 73 °C | CAS Common Chemistry |
| Name | 3-Methoxydiphenylamine | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 21.259999999999998 Ų | RDKit |
| LogP | 3.4388000000000014 | RDKit |
| Molar Refractivity | 62.718700000000034 | RDKit |
