Back to Search
Molecule
3-Amino-4-Methylphenol
CAS: 2836-00-2 · C7H9NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2836-00-2
- Molecular Formula
- C7H9NO
- Molecular Mass
- 123.16 g/mol
Identifiers
CAS Registry Number
2836-00-2
SMILES
Cc1ccc(O)cc1N
InChI Key
NUNAWQZKZVVELQ-UHFFFAOYSA-N
InChI
InChI=1S/C7H9NO/c1-5-2-3-6(9)4-7(5)8/h2-4,9H,8H2,1H3
Names and Synonyms
- 3-Amino-4-Methylphenol Systematic Name
- Phenol, 3-amino-4-methyl- Synonym
- p-Cresol, 3-amino- Synonym
- 3-Amino-4-methylphenol Synonym
- 2-Amino-4-hydroxytoluene Synonym
- 4-Methyl-3-aminophenol Synonym
- 5-Hydroxy-2-methylaniline Synonym
- 3-Hydroxy-6-methylaniline Synonym
- 3-Amino-4-cresol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 123.16 g/mol | CAS Common Chemistry |
| 123.155 g/mol | RDKit | |
| Canonical SMILES | OC1=CC=C(C(N)=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H9NO/c1-5-2-3-6(9)4-7(5)8/h2-4,9H,8H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NUNAWQZKZVVELQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 157.8 °C | CAS Common Chemistry |
| Name | 3-Amino-4-methylphenol | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.25 Ų | RDKit |
| LogP | 1.2828199999999998 | RDKit |
| 1.2828 | RDKit | |
| Molar Refractivity | 37.2562 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 123.068413908 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.
External Resources
Convert
Quick conversion
MW = 123.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H9NO.
