Back to Search
3-Hydroxydiphenylamine
CAS: 101-18-8 | C12H11NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
101-18-8
Molecular Formula:
C12H11NO
Molecular Mass:
185.23 g/mol
Names and Synonyms:
3-Hydroxydiphenylamine
Phenol, 3-(phenylamino)-
Phenol, m-anilino-
3-(Phenylamino)phenol
m-Anilinophenol
m-Hydroxydiphenylamine
3-Hydroxydiphenylamine
m-(Phenylamino)phenol
3-Anilinophenol
NSC 56930
3-Hydroxy-N-phenylaniline
Identifiers:
SMILES:
Oc1cccc(Nc2ccccc2)c1
InChI:
InChI=1S/C12H11NO/c14-12-8-4-7-11(9-12)13-10-5-2-1-3-6-10/h1-9,13-14H
Key Properties
Boiling Point
340 °C
CAS Common Chemistry
Melting Point
81.5 °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 | 185.23 g/mol | CAS Common Chemistry |
| 185.22600000000003 g/mol | RDKit | |
| 185.084063972 g/mol | RDKit | |
| Boiling Point | 340 °C | CAS Common Chemistry |
| Canonical SMILES | OC1=CC=CC(=C1)NC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H11NO/c14-12-8-4-7-11(9-12)13-10-5-2-1-3-6-10/h1-9,13-14H | CAS Common Chemistry |
| InChI Key | InChIKey=NDACNGSDAFKTGE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 81.5 °C | CAS Common Chemistry |
| Name | 3-Hydroxydiphenylamine | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 32.26 Ų | RDKit |
| LogP | 3.1358000000000006 | RDKit |
| Molar Refractivity | 57.83150000000003 | RDKit |
