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Molecule
3-Hydroxydiphenylamine
CAS: 101-18-8 · C12H11NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 101-18-8
- Molecular Formula
- C12H11NO
- Molecular Mass
- 185.23 g/mol
Identifiers
CAS Registry Number
101-18-8
SMILES
Oc1cccc(Nc2ccccc2)c1
InChI Key
NDACNGSDAFKTGE-UHFFFAOYSA-N
InChI
InChI=1S/C12H11NO/c14-12-8-4-7-11(9-12)13-10-5-2-1-3-6-10/h1-9,13-14H
Names and Synonyms
- 3-Hydroxydiphenylamine Systematic Name
- Phenol, 3-(phenylamino)- Synonym
- Phenol, m-anilino- Synonym
- 3-(Phenylamino)phenol Synonym
- m-Anilinophenol Synonym
- m-Hydroxydiphenylamine Synonym
- 3-Hydroxydiphenylamine Synonym
- m-(Phenylamino)phenol Synonym
- 3-Anilinophenol Synonym
- NSC 56930 Synonym
- 3-Hydroxy-N-phenylaniline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 185.23 g/mol | CAS Common Chemistry |
| 185.22600000000003 g/mol | RDKit | |
| 185.226 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 |
| 3.1358 | RDKit | |
| Molar Refractivity | 57.83150000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 185.084063972 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 185.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H11NO.
