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Molecule
3-[(4-Methylphenyl)Amino]Phenol
CAS: 61537-49-3 · C13H13NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 61537-49-3
- Molecular Formula
- C13H13NO
- Molecular Mass
- 199.25 g/mol
Identifiers
CAS Registry Number
61537-49-3
SMILES
Cc1ccc(Nc2cccc(O)c2)cc1
InChI Key
TWYLNUMRYUFZIN-UHFFFAOYSA-N
InChI
InChI=1S/C13H13NO/c1-10-5-7-11(8-6-10)14-12-3-2-4-13(15)9-12/h2-9,14-15H,1H3
Names and Synonyms
- 3-[(4-Methylphenyl)Amino]Phenol Systematic Name
- Phenol, 3-[(4-methylphenyl)amino]- Synonym
- 3-[(4-Methylphenyl)amino]phenol Synonym
- 5-[(4-Methylphenyl)amino]phenol Synonym
- 3-p-Tolylamino-phenol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 199.25 g/mol | CAS Common Chemistry |
| 199.25300000000001 g/mol | RDKit | |
| 199.253 g/mol | RDKit | |
| Canonical SMILES | OC1=CC=CC(=C1)NC2=CC=C(C=C2)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H13NO/c1-10-5-7-11(8-6-10)14-12-3-2-4-13(15)9-12/h2-9,14-15H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=TWYLNUMRYUFZIN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 82 °C | CAS Common Chemistry |
| Name | 3-[(4-Methylphenyl)amino]phenol | CAS Common Chemistry |
| Heavy Atom Count | 15 | 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 | 3.4442200000000014 | RDKit |
| 3.4442 | RDKit | |
| Molar Refractivity | 62.568500000000036 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0769 | RDKit |
| 0.08 | chempirical lib | |
| Exact Mass | 199.099714036 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
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MW = 199.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H13NO.
