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Molecule
4-Hydroxydiphenylamine
CAS: 122-37-2 · C12H11NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 122-37-2
- Molecular Formula
- C12H11NO
- Molecular Mass
- 185.23 g/mol
Identifiers
CAS Registry Number
122-37-2
SMILES
Oc1ccc(Nc2ccccc2)cc1
InChI Key
JTTMYKSFKOOQLP-UHFFFAOYSA-N
InChI
InChI=1S/C12H11NO/c14-12-8-6-11(7-9-12)13-10-4-2-1-3-5-10/h1-9,13-14H
Names and Synonyms
- 4-Hydroxydiphenylamine Synonym
- Phenol, 4-(phenylamino)- Synonym
- Phenol, p-anilino- Synonym
- 4-(Phenylamino)phenol Synonym
- p-Hydroxydiphenylamine Synonym
- N-Phenyl-p-aminophenol Synonym
- p-(Phenylamino)phenol Synonym
- p-Anilinophenol Synonym
- p-Oxydiphenylamine Synonym
- 4-Hydroxydiphenylamine Synonym
- VTI 1 Synonym
- 4-Anilinophenol Synonym
- N-(4-Hydroxyphenyl)aniline Synonym
- VTI 1 (phenol) Synonym
- p-Hydroxyldiphenylamine Synonym
- NSC 1543 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 | 330 °C | CAS Common Chemistry |
| Canonical SMILES | OC1=CC=C(C=C1)NC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H11NO/c14-12-8-6-11(7-9-12)13-10-4-2-1-3-5-10/h1-9,13-14H | CAS Common Chemistry |
| InChI Key | InChIKey=JTTMYKSFKOOQLP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 73 °C | CAS Common Chemistry |
| Name | 4-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
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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.
